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NCID-ZINC01728710

 MMsINC code: MMs02351978
Type: Neutral
Formula: C9H3Cl6N
SMILES:   ClC(Cl)(Cl)c1ccc(cc1C#N)C(Cl)(Cl)Cl
InChI:   InChI=1/C9H3Cl6N/c10-8(11,12)6-1-2-7(9(13,14)15)5(3-6)4-16/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.848 g/mol  logS: -6.49845  SlogP: 5.83468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811089  Sterimol/B1: 3.03275  Sterimol/B2: 3.51504  Sterimol/B3: 3.5172
  Sterimol/B4: 6.23724  Sterimol/L: 11.3175 
 
 Surface and Volume Properties
  Accessible surface: 447.156  Positive charged surface: 46.4262  Negative charged surface: 400.73  Volume: 236.75
  Hydrophobic surface: 69.4438  Hydrophilic surface: 377.7122
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.