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PUBCHEM-ZINC05171617

 MMsINC code: MMs03220092
Type: Neutral
Formula: C15H8Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1\C=C(/C#N)\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H8Cl2N2O2/c16-13-4-1-11(15(17)8-13)7-12(9-18)10-2-5-14(6-3-10)19(20)21/h1-8H/b12-7-

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Potential Energy
Epot(MMFF94)=87.9254 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: 0.195206  Sterimol/B1: 2.40389  Sterimol/B2: 4.62639  Sterimol/B3: 5.60584
  Sterimol/B4: 7.08173  Sterimol/L: 12.5212 
 
 Surface and Volume Properties
  Accessible surface: 501.835  Positive charged surface: 159.981  Negative charged surface: 341.854  Volume: 266.75
  Hydrophobic surface: 347.094  Hydrophilic surface: 154.741
 
 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.