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PUBCHEM-ZINC04615278

 MMsINC code: MMs03141900
Type: Neutral
Formula: C9H9FN6
SMILES:   Fc1ccccc1N=Nc1c(n[nH]c1N)N
InChI:   InChI=1/C9H9FN6/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,(H5,11,12,15,16)/b14-13+

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Potential Energy
Epot(MMFF94)=54.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.211 g/mol  logS: -2.07298  SlogP: 2.1286  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.31645e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.10421  Sterimol/B3: 2.62183
  Sterimol/B4: 6.22586  Sterimol/L: 13.1692 
 
 Surface and Volume Properties
  Accessible surface: 411.566  Positive charged surface: 237.276  Negative charged surface: 174.29  Volume: 191.375
  Hydrophobic surface: 231.785  Hydrophilic surface: 179.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.