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PUBCHEM-ZINC06068626

 MMsINC code: MMs03521493
Type: Neutral
Formula: C6H8N2O4
SMILES:   o1nc(O)c(C(N)C(O)=O)c1C
InChI:   InChI=1/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=44.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: 0.04531  SlogP: -0.13148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287784  Sterimol/B1: 3.07037  Sterimol/B2: 3.53177  Sterimol/B3: 3.56772
  Sterimol/B4: 4.82682  Sterimol/L: 9.16196 
 
 Surface and Volume Properties
  Accessible surface: 328.764  Positive charged surface: 176.34  Negative charged surface: 152.424  Volume: 142.25
  Hydrophobic surface: 113.195  Hydrophilic surface: 215.569
 
 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


MMs03521494
PUBCHEM-ZINC06068626