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NCID-ZINC01572047

 MMsINC code: MMs02231921
Type: Neutral
Formula: C11H6Cl3NO
SMILES:   ClC(Cl)(Cl)c1nc2c(cc(cc2)C=O)cc1
InChI:   InChI=1/C11H6Cl3NO/c12-11(13,14)10-4-2-8-5-7(6-16)1-3-9(8)15-10/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.534 g/mol  logS: -4.51377  SlogP: 4.1855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0243007  Sterimol/B1: 2.88038  Sterimol/B2: 2.89551  Sterimol/B3: 3.74265
  Sterimol/B4: 5.52877  Sterimol/L: 13.429 
 
 Surface and Volume Properties
  Accessible surface: 432.423  Positive charged surface: 140.757  Negative charged surface: 286.13  Volume: 216.5
  Hydrophobic surface: 186.466  Hydrophilic surface: 245.957
 
 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.