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NCID-ZINC01599219

 MMsINC code: MMs02252584
Type: Neutral
Formula: C6H4INO3
SMILES:   IOc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C6H4INO3/c7-11-6-3-1-5(2-4-6)8(9)10/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.006 g/mol  logS: -4.14568  SlogP: 2.3236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035028  Sterimol/B1: 2.32429  Sterimol/B2: 2.42347  Sterimol/B3: 3.67319
  Sterimol/B4: 4.82123  Sterimol/L: 11.3344 
 
 Surface and Volume Properties
  Accessible surface: 344.095  Positive charged surface: 193  Negative charged surface: 151.095  Volume: 148
  Hydrophobic surface: 261.225  Hydrophilic surface: 82.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.