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NCID-ZINC04582789

 MMsINC code: MMs02391932
Type: Neutral
Formula: C6H14N2O6
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)NN
InChI:   InChI=1/C6H14N2O6/c7-8-6(14)5(13)4(12)3(11)2(10)1-9/h2-5,9-13H,1,7H2,(H,8,14)/t2-,3+,4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=104.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.186 g/mol  logS: 1.16367  SlogP: -4.5878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882257  Sterimol/B1: 3.10386  Sterimol/B2: 3.38623  Sterimol/B3: 3.41096
  Sterimol/B4: 4.14221  Sterimol/L: 13.1656 
 
 Surface and Volume Properties
  Accessible surface: 387.088  Positive charged surface: 264.726  Negative charged surface: 122.362  Volume: 174.75
  Hydrophobic surface: 91.7875  Hydrophilic surface: 295.3005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.