Mrv0541 02231219132D          

 12 13  0  0  0  0            999 V2000
   13.2464   -8.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2464  -10.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7416   -9.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7416  -10.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5320   -9.5279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8175  -10.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9610  -10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9610   -9.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5320  -10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2464   -9.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2464  -11.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2231   -9.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  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
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001566

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C2=C(NC=N2)C(=O)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)

> <INCHI_KEY>
XHBSBNYEHDQRCP-UHFFFAOYSA-N

> <FORMULA>
C6H7N5O

> <MOLECULAR_WEIGHT>
165.1527

> <EXACT_MASS>
165.065059871

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.327018604679811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methyl-6,7-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.2177395323333333

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.00587526081604

> <JCHEM_PKA_STRONGEST_BASIC>
1.449752996663274

> <JCHEM_POLAR_SURFACE_AREA>
87.37

> <JCHEM_REFRACTIVITY>
43.1359

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(3)-methylguanine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001566

> <GENERIC_NAME>
3-Methylguanine

> <SYNONYMS>
3-methyl-Guanine (VAN) (8CI); 3-Methylguanine; 7-dihydro-3-methyl-2-amino-3-6H-Purin-6-one; 7-dihydro-3-methyl-2-amino-3-6H-Purin-6-one (9CI); N3-Methylguanine

$$$$