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PUBCHEM-ZINC00265835

 MMsINC code: MMs02648054
Type: Neutral
Formula: C13H11IN2O
SMILES:   Ic1ccccc1C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C13H11IN2O/c1-9-6-7-15-12(8-9)16-13(17)10-4-2-3-5-11(10)14/h2-8H,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=70.3515 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: 0.00475088  Sterimol/B1: 2.38747  Sterimol/B2: 2.52552  Sterimol/B3: 2.8475
  Sterimol/B4: 6.82143  Sterimol/L: 14.7106 
 
 Surface and Volume Properties
  Accessible surface: 472.408  Positive charged surface: 245.541  Negative charged surface: 226.867  Volume: 241.375
  Hydrophobic surface: 434.346  Hydrophilic surface: 38.062
 
 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.