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APOLLO-ZINC00160286

 MMsINC code: MMs00045767
Type: Neutral
Formula: C12H9ClN2O
SMILES:   Cl\C(=C\C=C(\C(=O)N)/C#N)\c1ccccc1
InChI:   InChI=1/C12H9ClN2O/c13-11(9-4-2-1-3-5-9)7-6-10(8-14)12(15)16/h1-7H,(H2,15,16)/b10-6+,11-7-

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Potential Energy
Epot(MMFF94)=50.8693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.67 g/mol  logS: -3.86643  SlogP: 2.20158  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.93842e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09871  Sterimol/B3: 3.88323
  Sterimol/B4: 5.45868  Sterimol/L: 14.4847 
 
 Surface and Volume Properties
  Accessible surface: 439.881  Positive charged surface: 187.862  Negative charged surface: 252.019  Volume: 211.375
  Hydrophobic surface: 275.705  Hydrophilic surface: 164.176
 
 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.