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CHEMBRIDGE-ZINC00061488

 MMsINC code: MMs00585328
Type: Neutral
Formula: C12H8INO2
SMILES:   Ic1ccc(cc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8INO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.105 g/mol  logS: -5.59301  SlogP: 3.8664  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.74408e-07  Sterimol/B1: 2.35537  Sterimol/B2: 2.36063  Sterimol/B3: 2.42204
  Sterimol/B4: 4.8333  Sterimol/L: 15.3737 
 
 Surface and Volume Properties
  Accessible surface: 442.26  Positive charged surface: 127.385  Negative charged surface: 303.804  Volume: 221.125
  Hydrophobic surface: 359.177  Hydrophilic surface: 83.083
 
 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.