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PUBCHEM-ZINC06092932

 MMsINC code: MMs03539119
Type: Neutral
Formula: C9H13ClN2
SMILES:   Clc1ccc(cc1)CC(N)CN
InChI:   InChI=1/C9H13ClN2/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9H,5-6,11-12H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.67 g/mol  logS: -1.53692  SlogP: 1.16847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1021  Sterimol/B1: 2.51587  Sterimol/B2: 2.76826  Sterimol/B3: 3.46295
  Sterimol/B4: 4.81289  Sterimol/L: 13.3015 
 
 Surface and Volume Properties
  Accessible surface: 389.601  Positive charged surface: 237.476  Negative charged surface: 152.125  Volume: 182.5
  Hydrophobic surface: 285.982  Hydrophilic surface: 103.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03539120
PUBCHEM-ZINC06092932