Mrv1909 03232018202D          

  9  9  0  0  0  0            999 V2000
   -1.7299   -0.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -0.5651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.1493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15643

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCNCCN1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2

> <INCHI_KEY>
XJNAQZHMIAKQOK-UHFFFAOYSA-N

> <FORMULA>
C6H15N3

> <MOLECULAR_WEIGHT>
129.207

> <EXACT_MASS>
129.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.533510387706152

> <JCHEM_AVERAGE_POLARIZABILITY>
15.710816606517483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)[2-(aziridin-1-yl)ethyl]amine

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.1427427013333338

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.783659649996467

> <JCHEM_POLAR_SURFACE_AREA>
41.06

> <JCHEM_REFRACTIVITY>
38.69330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-carboxy-2-{3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl}ethyl]amino}-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15643

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-Aminoethyl)-1-aziridineethanamine

> <SYNONYMS>
N-(2-((2-Aminoethyl)amino)ethyl)aziridine; N-(2-aminoethyl)-1 aziridine-ethanamine

$$$$