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ASINEX-ZINC04413625

 MMsINC code: MMs00334403
Type: Tautomer
Formula: C8H7FN6
SMILES:   Fc1ccccc1\C=N\Nc1[nH]nnn1
InChI:   InChI=1/C8H7FN6/c9-7-4-2-1-3-6(7)5-10-11-8-12-14-15-13-8/h1-5H,(H2,11,12,13,14,15)/b10-5+

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Potential Energy
Epot(MMFF94)=53.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.184 g/mol  logS: -1.85421  SlogP: 0.7848  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.52583e-07  Sterimol/B1: 2.09821  Sterimol/B2: 2.09918  Sterimol/B3: 3.10519
  Sterimol/B4: 4.76599  Sterimol/L: 13.8013 
 
 Surface and Volume Properties
  Accessible surface: 395.545  Positive charged surface: 203  Negative charged surface: 158.943  Volume: 175.875
  Hydrophobic surface: 245.482  Hydrophilic surface: 150.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00334402
ASINEX-ZINC04413625