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ASINEX-ZINC00289735

 MMsINC code: MMs00110125
Type: Neutral
Formula: C14H6ClN3O3
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)-c1oc(cc1)C=C(C#N)C#N
InChI:   InChI=1/C14H6ClN3O3/c15-10-1-3-12(13(6-10)18(19)20)14-4-2-11(21-14)5-9(7-16)8-17/h1-6H

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Potential Energy
Epot(MMFF94)=65.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.673 g/mol  logS: -6.29986  SlogP: 3.93877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696524  Sterimol/B1: 2.25256  Sterimol/B2: 3.63687  Sterimol/B3: 4.28245
  Sterimol/B4: 5.36958  Sterimol/L: 15.8806 
 
 Surface and Volume Properties
  Accessible surface: 484.8  Positive charged surface: 187.281  Negative charged surface: 297.518  Volume: 250.75
  Hydrophobic surface: 300.06  Hydrophilic surface: 184.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.