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CHEMBRIDGE-ZINC01213716

 MMsINC code: MMs00688948
Type: Neutral
Formula: C15H9IN2O4
SMILES:   Ic1ccc(cc1)-c1oc(cc1)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C15H9IN2O4/c16-9-3-1-8(2-4-9)12-6-5-10(22-12)7-11-13(19)17-15(21)18-14(11)20/h1-7H,(H2,17,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.151 g/mol  logS: -5.94937  SlogP: 2.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299834  Sterimol/B1: 2.41216  Sterimol/B2: 3.33381  Sterimol/B3: 3.77679
  Sterimol/B4: 6.3489  Sterimol/L: 16.0795 
 
 Surface and Volume Properties
  Accessible surface: 525.782  Positive charged surface: 228.057  Negative charged surface: 297.725  Volume: 277.375
  Hydrophobic surface: 344.857  Hydrophilic surface: 180.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.