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NCID-ZINC04367269

 MMsINC code: MMs02384488
Type: Ionized
Formula: C7H5N2O4-
SMILES:   O=C([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)/p-1

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Potential Energy
Epot(MMFF94)=53.2225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.127 g/mol  logS: -2.12584  SlogP: -0.4595  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.64671e-08  Sterimol/B1: 2.09761  Sterimol/B2: 2.09775  Sterimol/B3: 2.80679
  Sterimol/B4: 5.45804  Sterimol/L: 10.9185 
 
 Surface and Volume Properties
  Accessible surface: 327.775  Positive charged surface: 131.118  Negative charged surface: 196.657  Volume: 143.375
  Hydrophobic surface: 112.919  Hydrophilic surface: 214.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02384487
NCID-ZINC04367269