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ASINEX-ZINC00128273

 MMsINC code: MMs00079657
Type: Neutral
Formula: C8H9N5O2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=N\NC(N)=N
InChI:   InChI=1/C8H9N5O2/c9-8(10)12-11-5-6-1-3-7(4-2-6)13(14)15/h1-5H,(H4,9,10,12)/b11-5+

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Potential Energy
Epot(MMFF94)=35.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -2.70845  SlogP: 0.41177  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.18476e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09848  Sterimol/B3: 2.53594
  Sterimol/B4: 5.23681  Sterimol/L: 14.7965 
 
 Surface and Volume Properties
  Accessible surface: 405.977  Positive charged surface: 213.141  Negative charged surface: 192.836  Volume: 180.25
  Hydrophobic surface: 153.581  Hydrophilic surface: 252.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.