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NCID-ZINC04774924

 MMsINC code: MMs02403888
Type: Neutral
Formula: C7H6N2O3
SMILES:   O=CNc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C7H6N2O3/c10-5-8-6-3-1-2-4-7(6)9(11)12/h1-5H,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.136 g/mol  logS: -2.27348  SlogP: 1.1631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279477  Sterimol/B1: 2.19754  Sterimol/B2: 2.50975  Sterimol/B3: 2.78399
  Sterimol/B4: 6.74082  Sterimol/L: 10.0495 
 
 Surface and Volume Properties
  Accessible surface: 321.342  Positive charged surface: 157.556  Negative charged surface: 163.786  Volume: 140.5
  Hydrophobic surface: 176.987  Hydrophilic surface: 144.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.