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ASINEX-ZINC00251651

 MMsINC code: MMs00099814
Type: Ionized
Formula: C8H7N2O4-
SMILES:   O=C(NCC(=O)[O-])c1cc([O-])c[nH+]c1
InChI:   InChI=1/C8H8N2O4/c11-6-1-5(2-9-3-6)8(14)10-4-7(12)13/h1-3,11H,4H2,(H,10,14)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=22.6399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.154 g/mol  logS: -0.40327  SlogP: -1.8758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223967  Sterimol/B1: 2.5131  Sterimol/B2: 2.65003  Sterimol/B3: 2.68103
  Sterimol/B4: 4.96929  Sterimol/L: 13.2892 
 
 Surface and Volume Properties
  Accessible surface: 373.923  Positive charged surface: 208.953  Negative charged surface: 164.97  Volume: 164
  Hydrophobic surface: 130.843  Hydrophilic surface: 243.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  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:


MMs00099813
ASINEX-ZINC00251651