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PUBCHEM-ZINC06093033

 MMsINC code: MMs03539234
Type: Neutral
Formula: C13H8ClNO2
SMILES:   Clc1ccc(Oc2ccc(N=C=O)cc2)cc1
InChI:   InChI=1/C13H8ClNO2/c14-10-1-5-12(6-2-10)17-13-7-3-11(4-8-13)15-9-16/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.665 g/mol  logS: -3.83219  SlogP: 4.0996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0895352  Sterimol/B1: 2.27521  Sterimol/B2: 2.95325  Sterimol/B3: 4.41804
  Sterimol/B4: 4.50191  Sterimol/L: 15.0178 
 
 Surface and Volume Properties
  Accessible surface: 446.873  Positive charged surface: 202.483  Negative charged surface: 244.39  Volume: 217.625
  Hydrophobic surface: 354.202  Hydrophilic surface: 92.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.