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PUBCHEM-ZINC00335656

 MMsINC code: MMs02657691
Type: Neutral
Formula: C13H13ClN2
SMILES:   Clc1ccc(cc1)/C(=C\n1ccnc1)/CC
InChI:   InChI=1/C13H13ClN2/c1-2-11(9-16-8-7-15-10-16)12-3-5-13(14)6-4-12/h3-10H,2H2,1H3/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.714 g/mol  logS: -3.19004  SlogP: 3.9446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632851  Sterimol/B1: 2.21643  Sterimol/B2: 2.88128  Sterimol/B3: 3.19707
  Sterimol/B4: 6.80013  Sterimol/L: 14.5509 
 
 Surface and Volume Properties
  Accessible surface: 446.576  Positive charged surface: 252.18  Negative charged surface: 194.396  Volume: 226.75
  Hydrophobic surface: 398.589  Hydrophilic surface: 47.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.