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PUBCHEM-ZINC05411223

 MMsINC code: MMs03260401
Type: Neutral
Formula: C5H11N3O4
SMILES:   OC(NCN=O)CC(N)C(O)=O
InChI:   InChI=1/C5H11N3O4/c6-3(5(10)11)1-4(9)7-2-8-12/h3-4,7,9H,1-2,6H2,(H,10,11)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=9.67273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.16 g/mol  logS: 0.94244  SlogP: -1.5797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149375  Sterimol/B1: 2.61712  Sterimol/B2: 3.5005  Sterimol/B3: 3.56665
  Sterimol/B4: 3.71799  Sterimol/L: 11.7342 
 
 Surface and Volume Properties
  Accessible surface: 362.544  Positive charged surface: 207.276  Negative charged surface: 155.268  Volume: 151.625
  Hydrophobic surface: 142.227  Hydrophilic surface: 220.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.