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NCID-ZINC05848335

 MMsINC code: MMs02507216
Type: Neutral
Formula: C9H7INO3+
SMILES:   [I+2]1(OC(=O)C)[N-]C(=O)c2c1cccc2
InChI:   InChI=1/C9H9INO3/c1-6(12)14-10-8-5-3-2-4-7(8)9(13)11-10/h2-5H,11H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.063 g/mol  logS: -3.07437  SlogP: 1.3975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473082  Sterimol/B1: 2.52807  Sterimol/B2: 3.24192  Sterimol/B3: 4.09628
  Sterimol/B4: 5.50018  Sterimol/L: 13.1216 
 
 Surface and Volume Properties
  Accessible surface: 408.179  Positive charged surface: 241.011  Negative charged surface: 167.168  Volume: 195.125
  Hydrophobic surface: 264.838  Hydrophilic surface: 143.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  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.