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PUBCHEM-ZINC01995116

 MMsINC code: MMs02838426
Type: Neutral
Formula: C7H3Cl2NO
SMILES:   Clc1cc(cc(Cl)c1O)C#N
InChI:   InChI=1/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.013 g/mol  logS: -2.84244  SlogP: 2.57068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106163  Sterimol/B1: 2.18744  Sterimol/B2: 2.20283  Sterimol/B3: 3.54135
  Sterimol/B4: 5.95955  Sterimol/L: 10.4133 
 
 Surface and Volume Properties
  Accessible surface: 341.113  Positive charged surface: 114.173  Negative charged surface: 226.94  Volume: 147.375
  Hydrophobic surface: 220.909  Hydrophilic surface: 120.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.