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NCID-ZINC04759168

 MMsINC code: MMs02401216
Type: Tautomer
Formula: C14H13FN4
SMILES:   Fc1ccc(cc1)\C(=N\NC(N)=N)\c1ccccc1
InChI:   InChI=1/C14H13FN4/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,(H4,16,17,19)/b18-13+

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Potential Energy
Epot(MMFF94)=64.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.284 g/mol  logS: -4.2799  SlogP: 2.06117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510674  Sterimol/B1: 2.8305  Sterimol/B2: 3.07247  Sterimol/B3: 3.24437
  Sterimol/B4: 8.29848  Sterimol/L: 13.3982 
 
 Surface and Volume Properties
  Accessible surface: 480.985  Positive charged surface: 273.553  Negative charged surface: 207.432  Volume: 243.375
  Hydrophobic surface: 336.826  Hydrophilic surface: 144.159
 
 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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Parent related molecule:


MMs02401215
NCID-ZINC04759168