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PUBCHEM-ZINC06425608

 MMsINC code: MMs03725108
Type: Ionized
Formula: C6H7N2O4-
SMILES:   O=C1N(C(C(=O)[O-])C)C(=O)NC1
InChI:   InChI=1/C6H8N2O4/c1-3(5(10)11)8-4(9)2-7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,10,11)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=2.65759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.132 g/mol  logS: -0.61799  SlogP: -2.3234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254913  Sterimol/B1: 2.4625  Sterimol/B2: 3.54314  Sterimol/B3: 4.31272
  Sterimol/B4: 5.24154  Sterimol/L: 9.46795 
 
 Surface and Volume Properties
  Accessible surface: 323.353  Positive charged surface: 180.946  Negative charged surface: 142.407  Volume: 140.75
  Hydrophobic surface: 104.694  Hydrophilic surface: 218.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03725107
PUBCHEM-ZINC06425608