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NCID-ZINC01608858

 MMsINC code: MMs02260216
Type: Neutral
Formula: C6H5IN2O2
SMILES:   Ic1ccc([N+](=O)[O-])cc1N
InChI:   InChI=1/C6H5IN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.022 g/mol  logS: -2.88751  SlogP: 1.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.11261e-07  Sterimol/B1: 2.35752  Sterimol/B2: 2.35848  Sterimol/B3: 3.08501
  Sterimol/B4: 4.94918  Sterimol/L: 10.9947 
 
 Surface and Volume Properties
  Accessible surface: 340.273  Positive charged surface: 109.831  Negative charged surface: 230.443  Volume: 150.375
  Hydrophobic surface: 209.64  Hydrophilic surface: 130.633
 
 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.