Mrv1652306031606272D          

 15 17  0  0  0  0            999 V2000
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -2.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -1.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13827

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CC2=C(C1)C(NC1=NCCN1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15)

> <INCHI_KEY>
KUCWWEPJRBANHL-UHFFFAOYSA-N

> <FORMULA>
C12H15N3

> <MOLECULAR_WEIGHT>
201.273

> <EXACT_MASS>
201.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.084252945689293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,3-dihydro-1H-inden-4-yl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.2846848919999996

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.932103731072658

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
62.3604

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,3-dihydro-1H-inden-4-yl)-4,5-dihydro-1H-imidazol-2-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13827

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indanazoline

> <SYNONYMS>
Indanazoline

> <SALTS>
Indanazoline hydrochloride

$$$$