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NCID-ZINC04802467

 MMsINC code: MMs02407538
Type: Neutral
Formula: C6H3I2NO2
SMILES:   Ic1cc(I)ccc1[N+](=O)[O-]
InChI:   InChI=1/C6H3I2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2521 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: 2.33922e-07  Sterimol/B1: 2.35771  Sterimol/B2: 2.35966  Sterimol/B3: 2.59004
  Sterimol/B4: 6.33084  Sterimol/L: 11.1848 
 
 Surface and Volume Properties
  Accessible surface: 364.886  Positive charged surface: 70.1981  Negative charged surface: 294.688  Volume: 173.25
  Hydrophobic surface: 297.395  Hydrophilic surface: 67.491
 
 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.