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PUBCHEM-ZINC04085846

 MMsINC code: MMs03089030
Type: Neutral
Formula: C6H9N5O4
SMILES:   O=C1NC(=NC(NCCO)=C1[N+](=O)[O-])N
InChI:   InChI=1/C6H9N5O4/c7-6-9-4(8-1-2-12)3(11(14)15)5(13)10-6/h12H,1-2H2,(H4,7,8,9,10,13)

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Potential Energy
Epot(MMFF94)=1.15026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.169 g/mol  logS: -1.35923  SlogP: -2.5414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0295647  Sterimol/B1: 2.50419  Sterimol/B2: 2.80435  Sterimol/B3: 3.40958
  Sterimol/B4: 6.50694  Sterimol/L: 11.2737 
 
 Surface and Volume Properties
  Accessible surface: 385.987  Positive charged surface: 256.846  Negative charged surface: 129.141  Volume: 169
  Hydrophobic surface: 84.6793  Hydrophilic surface: 301.3077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.