CKR
  Mrv0541 02241213302D          

 24 27  0  0  0  0            999 V2000
    0.9116   -0.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    0.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -0.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -1.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -1.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -1.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.6880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    0.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    2.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    2.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07564

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(C=C3N=C(NCCN4CCOCC4)NC3=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)

> <INCHI_KEY>
JUHXOBNFTFUPKQ-UHFFFAOYSA-N

> <FORMULA>
C15H19N7O2

> <MOLECULAR_WEIGHT>
329.3571

> <EXACT_MASS>
329.160022887

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.361617137457951

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45530892226995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-{[2-(morpholin-4-yl)ethyl]amino}-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.25950797966666606

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.373377891777183

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.13424796665257

> <JCHEM_PKA_STRONGEST_BASIC>
6.752976246994731

> <JCHEM_POLAR_SURFACE_AREA>
120.66

> <JCHEM_REFRACTIVITY>
91.85989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07564

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

$$$$