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NCID-ZINC04367269

 MMsINC code: MMs02384487
Type: Neutral
Formula: C7H6N2O4
SMILES:   OC(=O)c1cc(N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C7H6N2O4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,8H2,(H,10,11)

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Potential Energy
Epot(MMFF94)=58.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.135 g/mol  logS: -1.86539  SlogP: 0.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0077128  Sterimol/B1: 2.42273  Sterimol/B2: 2.4411  Sterimol/B3: 2.84215
  Sterimol/B4: 5.25367  Sterimol/L: 11.3307 
 
 Surface and Volume Properties
  Accessible surface: 341.15  Positive charged surface: 163.716  Negative charged surface: 177.433  Volume: 145.125
  Hydrophobic surface: 115.235  Hydrophilic surface: 225.915
 
 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


MMs02384488
NCID-ZINC04367269