GW3
  Mrv0541 02241213422D          

 20 22  0  0  0  0            999 V2000
    1.7445    0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -1.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -0.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283   -0.5923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  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 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07862

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CC)N1C=CC2=C1C=CC1=C2C(N)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)

> <INCHI_KEY>
GCPJCLJGTVTGRF-UHFFFAOYSA-N

> <FORMULA>
C15H19N5

> <MOLECULAR_WEIGHT>
269.3449

> <EXACT_MASS>
269.164045633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.39470195270973363

> <JCHEM_AVERAGE_POLARIZABILITY>
30.228695373834917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(pentan-3-yl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.1813200103333323

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.773452612677154

> <JCHEM_PKA_STRONGEST_BASIC>
5.981407854536754

> <JCHEM_POLAR_SURFACE_AREA>
82.75

> <JCHEM_REFRACTIVITY>
82.65939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07862

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE

$$$$