Mrv1572004221607022D          

 19 22  0  0  0  0            999 V2000
   -0.2701    3.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    3.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    2.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944    2.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    3.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    1.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12804

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C2N=C3N(CC2=C1)C(=O)C1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2

> <INCHI_KEY>
SRIOCKJKFXAKHK-UHFFFAOYSA-N

> <FORMULA>
C15H11N3O

> <MOLECULAR_WEIGHT>
249.273

> <EXACT_MASS>
249.090211986

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.79128579987499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-amino-10H,12H-isoindolo[1,2-b]quinazolin-12-one

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.9011590193333332

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.451824717731373

> <JCHEM_PKA_STRONGEST_BASIC>
5.758956974708491

> <JCHEM_POLAR_SURFACE_AREA>
58.69

> <JCHEM_REFRACTIVITY>
76.2121

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-amino-10H-isoindolo[1,2-b]quinazolin-12-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12804

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Daniquidone

> <SYNONYMS>
Batracylin; Daniquidone

$$$$