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PUBCHEM-ZINC05131903

 MMsINC code: MMs03206821
Type: Neutral
Formula: C5H8N4O4
SMILES:   O=C1NC(=O)NN1CC(N)C(O)=O
InChI:   InChI=1/C5H8N4O4/c6-2(3(10)11)1-9-5(13)7-4(12)8-9/h2H,1,6H2,(H,10,11)(H2,7,8,12,13)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=17.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.143 g/mol  logS: 0.32517  SlogP: -1.9519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913145  Sterimol/B1: 2.29852  Sterimol/B2: 3.71369  Sterimol/B3: 3.72969
  Sterimol/B4: 3.79997  Sterimol/L: 11.4494 
 
 Surface and Volume Properties
  Accessible surface: 344.274  Positive charged surface: 204.637  Negative charged surface: 139.637  Volume: 146.875
  Hydrophobic surface: 47.6906  Hydrophilic surface: 296.5834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.