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NCID-ZINC01594292

 MMsINC code: MMs02248668
Type: Neutral
Formula: C7H6INO2
SMILES:   ICc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H6INO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.034 g/mol  logS: -3.95694  SlogP: 2.7962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0515864  Sterimol/B1: 2.12995  Sterimol/B2: 2.42011  Sterimol/B3: 4.25789
  Sterimol/B4: 4.81477  Sterimol/L: 11.3373 
 
 Surface and Volume Properties
  Accessible surface: 355.608  Positive charged surface: 120.268  Negative charged surface: 235.34  Volume: 157.875
  Hydrophobic surface: 272.739  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.