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CHEMBLOCK-ZINC04632149

 MMsINC code: MMs00567242
Type: Neutral
Formula: C9H6ClN3O2
SMILES:   Clc1cc([N+](=O)[O-])ccc1-n1ccnc1
InChI:   InChI=1/C9H6ClN3O2/c10-8-5-7(13(14)15)1-2-9(8)12-4-3-11-6-12/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.619 g/mol  logS: -3.23149  SlogP: 2.4339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412875  Sterimol/B1: 2.39755  Sterimol/B2: 2.48902  Sterimol/B3: 3.12261
  Sterimol/B4: 5.73483  Sterimol/L: 12.622 
 
 Surface and Volume Properties
  Accessible surface: 385.463  Positive charged surface: 173.887  Negative charged surface: 211.576  Volume: 181
  Hydrophobic surface: 270.56  Hydrophilic surface: 114.903
 
 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.