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PUBCHEM-ZINC00042526

 MMsINC code: MMs02629124
Type: Neutral
Formula: C10H6Cl2N2O
SMILES:   Clc1cc(Cl)ccc1\C=C(/C(=O)N)\C#N
InChI:   InChI=1/C10H6Cl2N2O/c11-8-2-1-6(9(12)4-8)3-7(5-13)10(14)15/h1-4H,(H2,14,15)/b7-3-

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Potential Energy
Epot(MMFF94)=50.3408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.077 g/mol  logS: -3.99836  SlogP: 2.38568  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751669  Sterimol/B1: 2.22347  Sterimol/B2: 2.49005  Sterimol/B3: 3.62115
  Sterimol/B4: 6.23786  Sterimol/L: 12.7447 
 
 Surface and Volume Properties
  Accessible surface: 412.535  Positive charged surface: 160.575  Negative charged surface: 251.959  Volume: 198.125
  Hydrophobic surface: 256.215  Hydrophilic surface: 156.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.