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ENAMINE-ZINC05443494

 MMsINC code: MMs01613191
Type: Neutral
Formula: C17H13IN2O2
SMILES:   Ic1cc(NC(=O)c2c(noc2C)-c2ccccc2)ccc1
InChI:   InChI=1/C17H13IN2O2/c1-11-15(16(20-22-11)12-6-3-2-4-7-12)17(21)19-14-9-5-8-13(18)10-14/h2-10H,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2182 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: 0.0888234  Sterimol/B1: 2.46184  Sterimol/B2: 3.07467  Sterimol/B3: 5.26462
  Sterimol/B4: 9.27878  Sterimol/L: 14.7425 
 
 Surface and Volume Properties
  Accessible surface: 560.109  Positive charged surface: 226.3  Negative charged surface: 333.809  Volume: 301.25
  Hydrophobic surface: 497.875  Hydrophilic surface: 62.234
 
 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.