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PUBCHEM-ZINC00042525

 MMsINC code: MMs02629123
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)=41.8252 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: 0.0275995  Sterimol/B1: 2.18176  Sterimol/B2: 2.86104  Sterimol/B3: 3.35646
  Sterimol/B4: 6.36542  Sterimol/L: 13.3554 
 
 Surface and Volume Properties
  Accessible surface: 412.361  Positive charged surface: 150.47  Negative charged surface: 261.891  Volume: 196.75
  Hydrophobic surface: 251.25  Hydrophilic surface: 161.111
 
 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.