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PUBCHEM-ZINC02549014

 MMsINC code: MMs02899417
Type: Neutral
Formula: C15H8Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1/C(=C\c1cc([N+](=O)[O-])ccc1)/C#N
InChI:   InChI=1/C15H8Cl2N2O2/c16-12-4-5-14(15(17)8-12)11(9-18)6-10-2-1-3-13(7-10)19(20)21/h1-8H/b11-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2279 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: 0.193982  Sterimol/B1: 2.097  Sterimol/B2: 4.08511  Sterimol/B3: 5.92812
  Sterimol/B4: 7.37017  Sterimol/L: 12.5115 
 
 Surface and Volume Properties
  Accessible surface: 496.174  Positive charged surface: 166.078  Negative charged surface: 330.096  Volume: 266.75
  Hydrophobic surface: 342.3  Hydrophilic surface: 153.874
 
 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.