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PUBCHEM-ZINC03123952

 MMsINC code: MMs02997307
Type: Neutral
Formula: C8H11N3O6
SMILES:   O(CCO)c1ncnc(OCCO)c1[N+](=O)[O-]
InChI:   InChI=1/C8H11N3O6/c12-1-3-16-7-6(11(14)15)8(10-5-9-7)17-4-2-13/h5,12-13H,1-4H2

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Potential Energy
Epot(MMFF94)=33.9309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.191 g/mol  logS: -1.39617  SlogP: -0.873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341211  Sterimol/B1: 2.56508  Sterimol/B2: 2.86085  Sterimol/B3: 2.86563
  Sterimol/B4: 6.5814  Sterimol/L: 14.3369 
 
 Surface and Volume Properties
  Accessible surface: 464.651  Positive charged surface: 332.597  Negative charged surface: 132.055  Volume: 199.625
  Hydrophobic surface: 214.141  Hydrophilic surface: 250.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.