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PUBCHEM-ZINC05965535

 MMsINC code: MMs03465669
Type: Neutral
Formula: C8H17N3O4
SMILES:   O(CC(N)C(O)=O)CCCCN(N=O)C
InChI:   InChI=1/C8H17N3O4/c1-11(10-14)4-2-3-5-15-6-7(9)8(12)13/h7H,2-6,9H2,1H3,(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=46.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.241 g/mol  logS: -0.02421  SlogP: -0.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490897  Sterimol/B1: 2.4271  Sterimol/B2: 3.24116  Sterimol/B3: 3.93641
  Sterimol/B4: 4.22149  Sterimol/L: 15.6748 
 
 Surface and Volume Properties
  Accessible surface: 465.698  Positive charged surface: 331.009  Negative charged surface: 134.689  Volume: 205.75
  Hydrophobic surface: 312.235  Hydrophilic surface: 153.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.