Mrv1909 11191915522D          

 13 13  0  0  0  0            999 V2000
   -2.1659    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    1.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02044

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=N)NCC1=CC(CN)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)

> <INCHI_KEY>
RODUKNYOEVZQPR-UHFFFAOYSA-N

> <FORMULA>
C10H15N3

> <MOLECULAR_WEIGHT>
177.2462

> <EXACT_MASS>
177.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.48551411858911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.16739080433333353

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.162994127598116

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
64.92060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02044

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00036

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-(aminomethyl)benzyl]acetamidine

$$$$