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TOSLAB-ZINC04478187

 MMsINC code: MMs03948874
Type: Neutral
Formula: C15H12FN5
SMILES:   Fc1ccccc1N\N=C\1/C(=NNC/1=N)c1ccccc1
InChI:   InChI=1/C15H12FN5/c16-11-8-4-5-9-12(11)18-20-14-13(19-21-15(14)17)10-6-2-1-3-7-10/h1-9,18H,(H2,17,20,21)

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Potential Energy
Epot(MMFF94)=131.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.294 g/mol  logS: -4.6609  SlogP: 2.57837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986068  Sterimol/B1: 2.54901  Sterimol/B2: 3.59797  Sterimol/B3: 3.6245
  Sterimol/B4: 9.62599  Sterimol/L: 12.6241 
 
 Surface and Volume Properties
  Accessible surface: 488.155  Positive charged surface: 279.336  Negative charged surface: 208.819  Volume: 258.375
  Hydrophobic surface: 346.972  Hydrophilic surface: 141.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.