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NCID-ZINC05339719

 MMsINC code: MMs02452622
Type: Neutral
Formula: C6H2I3NO2
SMILES:   Ic1c(I)cc([N+](=O)[O-])cc1I
InChI:   InChI=1/C6H2I3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.799 g/mol  logS: -5.14967  SlogP: 3.4086  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.74347e-07  Sterimol/B1: 2.35754  Sterimol/B2: 2.35884  Sterimol/B3: 4.17351
  Sterimol/B4: 6.56717  Sterimol/L: 11.1183 
 
 Surface and Volume Properties
  Accessible surface: 399.821  Positive charged surface: 51.7038  Negative charged surface: 348.117  Volume: 201
  Hydrophobic surface: 316.691  Hydrophilic surface: 83.13
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.