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APOLLO-ZINC00164037

 MMsINC code: MMs00047432
Type: Neutral
Formula: C13H11ClN2O
SMILES:   Cl\C(=C\C=C(\C(=O)N)/C#N)\c1ccc(cc1)C
InChI:   InChI=1/C13H11ClN2O/c1-9-2-4-10(5-3-9)12(14)7-6-11(8-15)13(16)17/h2-7H,1H3,(H2,16,17)/b11-6+,12-7-

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Potential Energy
Epot(MMFF94)=53.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.697 g/mol  logS: -4.34035  SlogP: 2.51  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00379589  Sterimol/B1: 2.10406  Sterimol/B2: 2.51232  Sterimol/B3: 3.84878
  Sterimol/B4: 5.68289  Sterimol/L: 15.5835 
 
 Surface and Volume Properties
  Accessible surface: 468.704  Positive charged surface: 212.329  Negative charged surface: 256.375  Volume: 231.875
  Hydrophobic surface: 302.143  Hydrophilic surface: 166.561
 
 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.