BGU
  Mrv0541 02241213262D          

 16 18  0  0  0  0            999 V2000
   -1.6448    0.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -0.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -0.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -0.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -0.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    0.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    1.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 15  1  0  0  0  0
  5  4  1  0  0  0  0
  5 11  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07452

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N1)C=C1C(=O)NC(N)=NC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N6O/c10-8-13-5-1-3-4(2-6(5)14-8)12-9(11)15-7(3)16/h1-2H,(H3,10,13,14)(H3,11,12,15,16)

> <INCHI_KEY>
WFECBOHPSURSGU-UHFFFAOYSA-N

> <FORMULA>
C9H8N6O

> <MOLECULAR_WEIGHT>
216.1994

> <EXACT_MASS>
216.075958908

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04663799293540146

> <JCHEM_AVERAGE_POLARIZABILITY>
21.177329597947754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.3613561316666668

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.66777578096887

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.007469511257165

> <JCHEM_PKA_STRONGEST_BASIC>
5.747364166272303

> <JCHEM_POLAR_SURFACE_AREA>
122.18

> <JCHEM_REFRACTIVITY>
59.27289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07452

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

$$$$