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NCID-ZINC04900389

 MMsINC code: MMs02414926
Type: Neutral
Formula: C13H11INO3+
SMILES:   [I+](c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChI:   InChI=1/C13H11INO3/c1-18-13-8-4-11(5-9-13)14-10-2-6-12(7-3-10)15(16)17/h2-9H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.139 g/mol  logS: -4.91049  SlogP: -0.2682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784746  Sterimol/B1: 2.80276  Sterimol/B2: 2.81445  Sterimol/B3: 5.18782
  Sterimol/B4: 5.60175  Sterimol/L: 15.6425 
 
 Surface and Volume Properties
  Accessible surface: 496.958  Positive charged surface: 238.403  Negative charged surface: 258.556  Volume: 250.125
  Hydrophobic surface: 403.705  Hydrophilic surface: 93.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.