COG
  Mrv0541 02231216122D          

 25 27  0  0  0  0            999 V2000
   -3.5803   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -1.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -1.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -0.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    0.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -0.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02427

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(CN(C)C2=CC=C3N=C(N)N=C(N)C3=C2)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)

> <INCHI_KEY>
YBJANOUTWRTBDK-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O2

> <MOLECULAR_WEIGHT>
339.3916

> <EXACT_MASS>
339.169524941

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8344565350530363

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6561345572092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N6-[(2,5-dimethoxyphenyl)methyl]-N6-methylquinazoline-2,4,6-triamine

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.5576286269999993

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.53513961368315

> <JCHEM_PKA_STRONGEST_BASIC>
7.40320504932124

> <JCHEM_POLAR_SURFACE_AREA>
99.52

> <JCHEM_REFRACTIVITY>
100.42840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02427

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00983

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline

$$$$