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PUBCHEM-ZINC05131740

 MMsINC code: MMs03206612
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-/m0/s1

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Potential Energy
Epot(MMFF94)=16.9571 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: 0.105043  Sterimol/B1: 2.33181  Sterimol/B2: 3.03928  Sterimol/B3: 3.76772
  Sterimol/B4: 4.06772  Sterimol/L: 11.3953 
 
 Surface and Volume Properties
  Accessible surface: 345.929  Positive charged surface: 219.636  Negative charged surface: 126.293  Volume: 145.25
  Hydrophobic surface: 49.7195  Hydrophilic surface: 296.2095
 
 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.