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NCID-ZINC01631248

 MMsINC code: MMs02276252
Type: Neutral
Formula: C9H6N2O4
SMILES:   OC(=O)c1c2c([nH]c1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C9H6N2O4/c12-9(13)7-4-10-8-3-5(11(14)15)1-2-6(7)8/h1-4,10H,(H,12,13)

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Potential Energy
Epot(MMFF94)=39.3365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.157 g/mol  logS: -2.43441  SlogP: 1.7743  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.22586e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09835  Sterimol/B3: 2.46631
  Sterimol/B4: 5.64281  Sterimol/L: 12.5175 
 
 Surface and Volume Properties
  Accessible surface: 371.91  Positive charged surface: 155.762  Negative charged surface: 209.489  Volume: 169.125
  Hydrophobic surface: 143.551  Hydrophilic surface: 228.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02276253
NCID-ZINC01631248