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PUBCHEM-ZINC04530910

 MMsINC code: MMs03129729
Type: Neutral
Formula: C8H13N3O6
SMILES:   O1C(COC(=O)C)C(O)C(O)C(O)C1N=[N+]=[N-]
InChI:   InChI=1/C8H13N3O6/c1-3(12)16-2-4-5(13)6(14)7(15)8(17-4)10-11-9/h4-8,13-15H,2H2,1H3/t4-,5-,6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=72.0823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.207 g/mol  logS: 0.26322  SlogP: -1.3326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0987686  Sterimol/B1: 3.20438  Sterimol/B2: 3.4033  Sterimol/B3: 4.91923
  Sterimol/B4: 5.6001  Sterimol/L: 12.8097 
 
 Surface and Volume Properties
  Accessible surface: 445.442  Positive charged surface: 274.713  Negative charged surface: 170.728  Volume: 202
  Hydrophobic surface: 193.179  Hydrophilic surface: 252.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.