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PUBCHEM-ZINC03123930

 MMsINC code: MMs02997298
Type: Neutral
Formula: C8H8N4O4
SMILES:   O(C)c1nc(nc(OC)c1[N+](=O)[O-])CC#N
InChI:   InChI=1/C8H8N4O4/c1-15-7-6(12(13)14)8(16-2)11-5(10-7)3-4-9/h3H2,1-2H3

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Potential Energy
Epot(MMFF94)=21.8088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.176 g/mol  logS: -2.04547  SlogP: 0.468054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916227  Sterimol/B1: 2.49984  Sterimol/B2: 3.87947  Sterimol/B3: 4.8723
  Sterimol/B4: 6.40268  Sterimol/L: 11.8544 
 
 Surface and Volume Properties
  Accessible surface: 425.441  Positive charged surface: 281.677  Negative charged surface: 143.764  Volume: 186.875
  Hydrophobic surface: 225.056  Hydrophilic surface: 200.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.