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CHEMBRIDGE-ZINC00297322

 MMsINC code: MMs00603221
Type: Neutral
Formula: C14H10Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1\C=N\c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C14H10Cl2N2O2/c1-9-2-5-12(18(19)20)7-14(9)17-8-10-3-4-11(15)6-13(10)16/h2-8H,1H3/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.152 g/mol  logS: -5.7289  SlogP: 4.96062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456691  Sterimol/B1: 2.03989  Sterimol/B2: 2.50196  Sterimol/B3: 3.91753
  Sterimol/B4: 7.93822  Sterimol/L: 15.6763 
 
 Surface and Volume Properties
  Accessible surface: 501.479  Positive charged surface: 193.512  Negative charged surface: 307.967  Volume: 261.25
  Hydrophobic surface: 409.789  Hydrophilic surface: 91.69
 
 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.