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CHEMBRIDGE-ZINC00295435

 MMsINC code: MMs00602904
Type: Neutral
Formula: C13H11IN2O
SMILES:   Ic1cc(ccc1)C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C13H11IN2O/c1-9-5-6-15-12(7-9)16-13(17)10-3-2-4-11(14)8-10/h2-8H,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=49.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.148 g/mol  logS: -3.87343  SlogP: 3.24692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00470648  Sterimol/B1: 2.4436  Sterimol/B2: 2.52527  Sterimol/B3: 4.48738
  Sterimol/B4: 5.81483  Sterimol/L: 14.712 
 
 Surface and Volume Properties
  Accessible surface: 483.679  Positive charged surface: 236.843  Negative charged surface: 246.836  Volume: 242.625
  Hydrophobic surface: 429.525  Hydrophilic surface: 54.154
 
 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.