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PUBCHEM-ZINC04530912

 MMsINC code: MMs03129731
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)=70.7423 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: 0.0987727  Sterimol/B1: 3.04444  Sterimol/B2: 3.5577  Sterimol/B3: 5.07015
  Sterimol/B4: 5.30241  Sterimol/L: 12.8083 
 
 Surface and Volume Properties
  Accessible surface: 442.217  Positive charged surface: 273.819  Negative charged surface: 168.398  Volume: 201.625
  Hydrophobic surface: 192.499  Hydrophilic surface: 249.718
 
 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.