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CHEMBRIDGE-ZINC00256270

 MMsINC code: MMs00598498
Type: Neutral
Formula: C10H7ClN2O
SMILES:   Clc1cc(ccc1)\C=C(/C(=O)N)\C#N
InChI:   InChI=1/C10H7ClN2O/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-5H,(H2,13,14)/b8-4-

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Potential Energy
Epot(MMFF94)=48.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.632 g/mol  logS: -3.26407  SlogP: 1.73228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0755453  Sterimol/B1: 2.19918  Sterimol/B2: 2.49196  Sterimol/B3: 3.86414
  Sterimol/B4: 5.18989  Sterimol/L: 12.3638 
 
 Surface and Volume Properties
  Accessible surface: 389.222  Positive charged surface: 180.932  Negative charged surface: 208.289  Volume: 182.25
  Hydrophobic surface: 233.175  Hydrophilic surface: 156.047
 
 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.