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SIAL-ZINC04830002

 MMsINC code: MMs03926359
Type: Neutral
Formula: C6H3I2NO2
SMILES:   Ic1cc([N+](=O)[O-])cc(I)c1
InChI:   InChI=1/C6H3I2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.903 g/mol  logS: -4.15815  SlogP: 2.804  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.41704e-07  Sterimol/B1: 2.35782  Sterimol/B2: 2.35914  Sterimol/B3: 4.17283
  Sterimol/B4: 6.56753  Sterimol/L: 9.37838 
 
 Surface and Volume Properties
  Accessible surface: 375.657  Positive charged surface: 57.9995  Negative charged surface: 317.658  Volume: 171.75
  Hydrophobic surface: 292.342  Hydrophilic surface: 83.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.