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CHEMBRIDGE-ZINC00163259

 MMsINC code: MMs00592628
Type: Neutral
Formula: C11H5ClN2O3
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)-c1oc(cc1)C#N
InChI:   InChI=1/C11H5ClN2O3/c12-7-1-3-9(10(5-7)14(15)16)11-4-2-8(6-13)17-11/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.625 g/mol  logS: -5.40708  SlogP: 3.37988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503161  Sterimol/B1: 2.51146  Sterimol/B2: 2.80535  Sterimol/B3: 3.23325
  Sterimol/B4: 6.38181  Sterimol/L: 14.2149 
 
 Surface and Volume Properties
  Accessible surface: 422.599  Positive charged surface: 156.873  Negative charged surface: 265.726  Volume: 202
  Hydrophobic surface: 267.763  Hydrophilic surface: 154.836
 
 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.