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ASINEX-ZINC04697708

 MMsINC code: MMs00361158
Type: Neutral
Formula: C8H9N3O4
SMILES:   o1c(ccc1[N+](=O)[O-])/C(=N\NC(=O)C)/C
InChI:   InChI=1/C8H9N3O4/c1-5(9-10-6(2)12)7-3-4-8(15-7)11(13)14/h3-4H,1-2H3,(H,10,12)/b9-5+

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Potential Energy
Epot(MMFF94)=76.4509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.177 g/mol  logS: -2.93683  SlogP: 1.0479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116317  Sterimol/B1: 1.99888  Sterimol/B2: 2.51211  Sterimol/B3: 2.51386
  Sterimol/B4: 5.66115  Sterimol/L: 14.6154 
 
 Surface and Volume Properties
  Accessible surface: 417.629  Positive charged surface: 201.633  Negative charged surface: 215.996  Volume: 179.75
  Hydrophobic surface: 238.565  Hydrophilic surface: 179.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.