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PUBCHEM-ZINC00515747

 MMsINC code: MMs02698409
Type: Neutral
Formula: C15H8Cl2N2O2
SMILES:   Clc1ccccc1/C(=C\c1cc([N+](=O)[O-])c(Cl)cc1)/C#N
InChI:   InChI=1/C15H8Cl2N2O2/c16-13-4-2-1-3-12(13)11(9-18)7-10-5-6-14(17)15(8-10)19(20)21/h1-8H/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.147 g/mol  logS: -6.27793  SlogP: 4.96578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453822  Sterimol/B1: 3.32096  Sterimol/B2: 3.40117  Sterimol/B3: 3.94705
  Sterimol/B4: 5.65222  Sterimol/L: 15.5467 
 
 Surface and Volume Properties
  Accessible surface: 499.204  Positive charged surface: 176.477  Negative charged surface: 322.727  Volume: 266.375
  Hydrophobic surface: 383.845  Hydrophilic surface: 115.359
 
 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.