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PUBCHEM-ZINC06045110

 MMsINC code: MMs03511597
Type: Neutral
Formula: C6H4I2N2O2
SMILES:   Ic1cc(I)cc([N+](=O)[O-])c1N
InChI:   InChI=1/C6H4I2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.918 g/mol  logS: -3.87903  SlogP: 2.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140954  Sterimol/B1: 2.41691  Sterimol/B2: 2.47423  Sterimol/B3: 3.11516
  Sterimol/B4: 7.20697  Sterimol/L: 10.6477 
 
 Surface and Volume Properties
  Accessible surface: 381.35  Positive charged surface: 80.1977  Negative charged surface: 301.152  Volume: 183.625
  Hydrophobic surface: 265.945  Hydrophilic surface: 115.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.