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ASINEX-ZINC04401943

 MMsINC code: MMs00333134
Type: Neutral
Formula: C6H7N5O3
SMILES:   o1cccc1\C=N\N\C(=N/[N+](=O)[O-])\N
InChI:   InChI=1/C6H7N5O3/c7-6(10-11(12)13)9-8-4-5-2-1-3-14-5/h1-4H,(H3,7,9,10)/b8-4+

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Potential Energy
Epot(MMFF94)=30.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.154 g/mol  logS: -2.43643  SlogP: -0.2905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00976029  Sterimol/B1: 2.80335  Sterimol/B2: 2.92139  Sterimol/B3: 3.62595
  Sterimol/B4: 3.78425  Sterimol/L: 12.9688 
 
 Surface and Volume Properties
  Accessible surface: 394.756  Positive charged surface: 186.074  Negative charged surface: 208.682  Volume: 160.125
  Hydrophobic surface: 165.846  Hydrophilic surface: 228.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.