NE8
  Mrv0541 02241213582D          

 23 26  0  0  0  0            999 V2000
   -0.7130    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -0.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -1.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -2.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -2.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08267

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(C=C3NC=NC3=C2CCC2=CC=CC=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O/c18-17-21-14-11(7-6-10-4-2-1-3-5-10)15-13(19-9-20-15)8-12(14)16(23)22-17/h1-5,8-9H,6-7H2,(H,19,20)(H3,18,21,22,23)

> <INCHI_KEY>
PBZAIUVFRISTSZ-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O

> <MOLECULAR_WEIGHT>
305.3339

> <EXACT_MASS>
305.127660127

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001502377900258174

> <JCHEM_AVERAGE_POLARIZABILITY>
32.311816732656254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-4-(2-phenylethyl)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.3196825093333335

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707956144953775

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.09459176312001

> <JCHEM_PKA_STRONGEST_BASIC>
4.153337605366975

> <JCHEM_POLAR_SURFACE_AREA>
96.15999999999998

> <JCHEM_REFRACTIVITY>
89.43740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08267

> <DRUG_GROUPS>
experimental

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

$$$$