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PUBCHEM-ZINC02025416

 MMsINC code: MMs02857686
Type: Ionized
Formula: C4H7N2O4-
SMILES:   O(C(NC(=O)N)C(=O)[O-])C
InChI:   InChI=1/C4H8N2O4/c1-10-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/p-1/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.657604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.11 g/mol  logS: 0.01002  SlogP: -2.6229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826866  Sterimol/B1: 2.26003  Sterimol/B2: 2.30856  Sterimol/B3: 3.0435
  Sterimol/B4: 5.58428  Sterimol/L: 9.63105 
 
 Surface and Volume Properties
  Accessible surface: 314.942  Positive charged surface: 199.83  Negative charged surface: 115.113  Volume: 122
  Hydrophobic surface: 91.3237  Hydrophilic surface: 223.6183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02857685
PUBCHEM-ZINC02025416