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CHEMBLOCK-ZINC00052613

 MMsINC code: MMs00489848
Type: Ionized
Formula: C7H5N2O4-
SMILES:   O=C([O-])c1ccc(N)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H6N2O4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,8H2,(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=39.1825 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: 0.0339216  Sterimol/B1: 2.64637  Sterimol/B2: 2.83686  Sterimol/B3: 3.01141
  Sterimol/B4: 5.74313  Sterimol/L: 10.1564 
 
 Surface and Volume Properties
  Accessible surface: 334.878  Positive charged surface: 133.252  Negative charged surface: 201.625  Volume: 146.375
  Hydrophobic surface: 116.61  Hydrophilic surface: 218.268
 
 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:


MMs00489847
CHEMBLOCK-ZINC00052613