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KEYORGANICS-ZINC01383771

 MMsINC code: MMs02094879
Type: Neutral
Formula: C14H13IN2O
SMILES:   Ic1cc(C)c(nc1)NC(=O)c1ccccc1C
InChI:   InChI=1/C14H13IN2O/c1-9-5-3-4-6-12(9)14(18)17-13-10(2)7-11(15)8-16-13/h3-8H,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.175 g/mol  logS: -4.0339  SlogP: 3.55534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101183  Sterimol/B1: 2.20632  Sterimol/B2: 2.51285  Sterimol/B3: 2.54078
  Sterimol/B4: 6.77699  Sterimol/L: 15.6106 
 
 Surface and Volume Properties
  Accessible surface: 497.953  Positive charged surface: 250.881  Negative charged surface: 247.073  Volume: 261.625
  Hydrophobic surface: 460.545  Hydrophilic surface: 37.408
 
 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.