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ACROSORGANICS-ZINC00155225

 MMsINC code: MMs00005105
Type: Neutral
Formula: C7H3ClN2O2
SMILES:   Clc1cc(C#N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C7H3ClN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.566 g/mol  logS: -3.26033  SlogP: 2.11988  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.22525e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09873  Sterimol/B3: 2.96458
  Sterimol/B4: 5.53789  Sterimol/L: 10.4634 
 
 Surface and Volume Properties
  Accessible surface: 331.776  Positive charged surface: 101.865  Negative charged surface: 229.91  Volume: 143.875
  Hydrophobic surface: 190.86  Hydrophilic surface: 140.916
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.