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PUBCHEM-ZINC02047702

 MMsINC code: MMs02865520
Type: Neutral
Formula: C6H8N2O4
SMILES:   o1nc(O)c(c1)CC(N)C(O)=O
InChI:   InChI=1/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=43.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: 0.29723  SlogP: -0.66543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135314  Sterimol/B1: 2.49139  Sterimol/B2: 2.77313  Sterimol/B3: 3.21345
  Sterimol/B4: 5.23604  Sterimol/L: 10.6345 
 
 Surface and Volume Properties
  Accessible surface: 334.446  Positive charged surface: 189.776  Negative charged surface: 144.67  Volume: 142.125
  Hydrophobic surface: 114.27  Hydrophilic surface: 220.176
 
 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: no related molecules available.