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PUBCHEM-ZINC02036059

 MMsINC code: MMs02861211
Type: Neutral
Formula: C5H6N2O4
SMILES:   o1nc(O)cc1C(N)C(O)=O
InChI:   InChI=1/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=44.7889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.113 g/mol  logS: 0.20578  SlogP: -0.4399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153316  Sterimol/B1: 2.4096  Sterimol/B2: 3.77835  Sterimol/B3: 3.79121
  Sterimol/B4: 3.87105  Sterimol/L: 9.85462 
 
 Surface and Volume Properties
  Accessible surface: 318.985  Positive charged surface: 175.447  Negative charged surface: 143.538  Volume: 126.75
  Hydrophobic surface: 65.8985  Hydrophilic surface: 253.0865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02861212
PUBCHEM-ZINC02036059