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CHEMBLOCK-ZINC00060108

 MMsINC code: MMs00491879
Type: Neutral
Formula: C13H7Cl3N2O2
SMILES:   Clc1cc(Cl)ccc1\C=N\c1cc([N+](=O)[O-])c(Cl)cc1
InChI:   InChI=1/C13H7Cl3N2O2/c14-9-2-1-8(12(16)5-9)7-17-10-3-4-11(15)13(6-10)18(19)20/h1-7H/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.57 g/mol  logS: -6.30272  SlogP: 5.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281974  Sterimol/B1: 2.54613  Sterimol/B2: 2.79089  Sterimol/B3: 3.35142
  Sterimol/B4: 5.85169  Sterimol/L: 16.4937 
 
 Surface and Volume Properties
  Accessible surface: 506.856  Positive charged surface: 164.905  Negative charged surface: 341.951  Volume: 258.25
  Hydrophobic surface: 420.842  Hydrophilic surface: 86.014
 
 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.