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PUBCHEM-ZINC02170940

 MMsINC code: MMs02880055
Type: Neutral
Formula: C14H12ClN
SMILES:   Clc1cc(\N=C\c2ccccc2)ccc1C
InChI:   InChI=1/C14H12ClN/c1-11-7-8-13(9-14(11)15)16-10-12-5-3-2-4-6-12/h2-10H,1H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.71 g/mol  logS: -4.20438  SlogP: 4.39902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234887  Sterimol/B1: 2.5178  Sterimol/B2: 3.15921  Sterimol/B3: 3.98009
  Sterimol/B4: 4.34918  Sterimol/L: 15.1172 
 
 Surface and Volume Properties
  Accessible surface: 467.878  Positive charged surface: 236.659  Negative charged surface: 231.219  Volume: 229.125
  Hydrophobic surface: 450.446  Hydrophilic surface: 17.432
 
 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.