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IBS-ZINC02333601

 MMsINC code: MMs01835181
Type: Neutral
Formula: C13H6INO3
SMILES:   Ic1cc2c(-c3c(cc([N+](=O)[O-])cc3)C2=O)cc1
InChI:   InChI=1/C13H6INO3/c14-7-1-3-9-10-4-2-8(15(17)18)6-12(10)13(16)11(9)5-7/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.099 g/mol  logS: -6.02032  SlogP: 3.4108  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.09655e-07  Sterimol/B1: 2.3575  Sterimol/B2: 2.3585  Sterimol/B3: 2.75055
  Sterimol/B4: 5.99894  Sterimol/L: 15.3807 
 
 Surface and Volume Properties
  Accessible surface: 448.271  Positive charged surface: 132.611  Negative charged surface: 304.011  Volume: 230.375
  Hydrophobic surface: 320.927  Hydrophilic surface: 127.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.