Mrv1652303102016502D          

 11 12  0  0  0  0            999 V2000
   10.8729  -11.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -12.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -11.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575  -11.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424  -12.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576  -12.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -10.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  3  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096026

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C=NC2=C(NC=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)

> <INCHI_KEY>
KIQMCGMHGVXDFW-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O

> <MOLECULAR_WEIGHT>
150.138

> <EXACT_MASS>
150.054160834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.902792304179727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-6,7-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.6555935103333334

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.52419948895515

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24366062500078767

> <JCHEM_POLAR_SURFACE_AREA>
61.35

> <JCHEM_REFRACTIVITY>
40.941900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-7H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096026

> <GENERIC_NAME>
1-Methylhypoxanthine

$$$$