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PUBCHEM-ZINC02012006

 MMsINC code: MMs02849771
Type: Neutral
Formula: C8HCl3N2O
SMILES:   Clc1c(C#N)c(O)c(Cl)c(Cl)c1C#N
InChI:   InChI=1/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.468 g/mol  logS: -3.92766  SlogP: 3.09577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00967331  Sterimol/B1: 2.11904  Sterimol/B2: 2.24894  Sterimol/B3: 3.24311
  Sterimol/B4: 6.98231  Sterimol/L: 10.6177 
 
 Surface and Volume Properties
  Accessible surface: 380.195  Positive charged surface: 101.362  Negative charged surface: 278.833  Volume: 180.625
  Hydrophobic surface: 206.758  Hydrophilic surface: 173.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.