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PUBCHEM-ZINC06093035

 MMsINC code: MMs03539236
Type: Neutral
Formula: C12H6Cl3NO2
SMILES:   Clc1cc(Cl)cc(Cl)c1Oc1ccc(N=O)cc1
InChI:   InChI=1/C12H6Cl3NO2/c13-7-5-10(14)12(11(15)6-7)18-9-3-1-8(16-17)2-4-9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.544 g/mol  logS: -5.8274  SlogP: 5.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147324  Sterimol/B1: 3.26658  Sterimol/B2: 4.74924  Sterimol/B3: 4.75085
  Sterimol/B4: 5.07023  Sterimol/L: 13.8213 
 
 Surface and Volume Properties
  Accessible surface: 463.596  Positive charged surface: 124.478  Negative charged surface: 339.118  Volume: 235.625
  Hydrophobic surface: 454.134  Hydrophilic surface: 9.462
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.