Mrv0541 02231220322D          

 12 13  0  0  0  0            999 V2000
   17.5967   -2.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5967   -5.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0917   -3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0917   -5.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8824   -4.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1679   -5.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3112   -4.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3112   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8824   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5967   -3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5731   -4.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4535   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006040

> <DATABASE_NAME>
bmdb

> <SMILES>
CNC1=NC(=O)C2=C(N1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)

> <INCHI_KEY>
SGSSKEDGVONRGC-UHFFFAOYSA-N

> <FORMULA>
C6H7N5O

> <MOLECULAR_WEIGHT>
165.1527

> <EXACT_MASS>
165.065059871

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.498605640617257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylamino)-6,7-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-0.3117295353333332

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.475793999844186

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.916852070772224

> <JCHEM_PKA_STRONGEST_BASIC>
2.216143225335676

> <JCHEM_POLAR_SURFACE_AREA>
82.17

> <JCHEM_REFRACTIVITY>
43.6757

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylamino)-3,7-dihydropurin-6-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006040

> <GENERIC_NAME>
N2-Methylguanine

> <SYNONYMS>
1, 7-dihydro-2-(methylamino)-6H-Purin-6-one; 1,7-dihydro-2-(methylamino)-6H-Purin-6-one; 2-(methylamino)-9H-purin-6-ol; 2-Methylamino-1,9-dihydro-purin-6-one; 2-Methylamino-6-oxopurine; 2-Methylguanine; 2-Monomethylamino-6-hydroxypurine; 6-hydroxy-2-methylamino-Purine; 6-Hydroxy-2-methylaminopurine; n-methyl-Guanine

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