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PUBCHEM-ZINC05600811

 MMsINC code: MMs03320466
Type: Ionized
Formula: C5H7N2O3-
SMILES:   O=C(N)C(C(N)C(=O)[O-])=C
InChI:   InChI=1/C5H8N2O3/c1-2(4(7)8)3(6)5(9)10/h3H,1,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=22.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.122 g/mol  logS: -0.32257  SlogP: -2.8949  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.404781  Sterimol/B1: 3.25891  Sterimol/B2: 3.3549  Sterimol/B3: 3.81094
  Sterimol/B4: 4.61418  Sterimol/L: 8.27398 
 
 Surface and Volume Properties
  Accessible surface: 298.114  Positive charged surface: 149.168  Negative charged surface: 148.946  Volume: 123.5
  Hydrophobic surface: 49.298  Hydrophilic surface: 248.816
 
 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:


MMs03320465
PUBCHEM-ZINC05600811