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NCID-ZINC04416307

 MMsINC code: MMs02386147
Type: Neutral
Formula: C6H3I2NO2
SMILES:   Ic1cc([N+](=O)[O-])ccc1I
InChI:   InChI=1/C6H3I2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9341 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: 3.04908e-07  Sterimol/B1: 2.35753  Sterimol/B2: 2.35935  Sterimol/B3: 2.64081
  Sterimol/B4: 6.25231  Sterimol/L: 11.1932 
 
 Surface and Volume Properties
  Accessible surface: 365.225  Positive charged surface: 69.1828  Negative charged surface: 296.042  Volume: 171.125
  Hydrophobic surface: 282.356  Hydrophilic surface: 82.869
 
 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.