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CHEMBRIDGE-ZINC01200276

 MMsINC code: MMs00686426
Type: Neutral
Formula: C17H13IN2O2
SMILES:   Ic1ccc(NC(=O)c2c(noc2C)-c2ccccc2)cc1
InChI:   InChI=1/C17H13IN2O2/c1-11-15(16(20-22-11)12-5-3-2-4-6-12)17(21)19-14-9-7-13(18)8-10-14/h2-10H,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.207 g/mol  logS: -5.70131  SlogP: 4.50692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780341  Sterimol/B1: 2.44184  Sterimol/B2: 3.11754  Sterimol/B3: 3.62894
  Sterimol/B4: 9.45703  Sterimol/L: 15.7886 
 
 Surface and Volume Properties
  Accessible surface: 560.265  Positive charged surface: 226.39  Negative charged surface: 333.875  Volume: 300.875
  Hydrophobic surface: 497.827  Hydrophilic surface: 62.438
 
 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.