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MAYBRIDGE-ZINC00103849

 MMsINC code: MMs02132198
Type: Neutral
Formula: C14H11F3N4
SMILES:   FC(F)(F)c1ccc(NCn2nnc3c2cccc3)cc1
InChI:   InChI=1/C14H11F3N4/c15-14(16,17)10-5-7-11(8-6-10)18-9-21-13-4-2-1-3-12(13)19-20-21/h1-8,18H,9H2

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Potential Energy
Epot(MMFF94)=77.4806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.264 g/mol  logS: -3.40352  SlogP: 4.0976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716935  Sterimol/B1: 3.19921  Sterimol/B2: 3.60967  Sterimol/B3: 3.80675
  Sterimol/B4: 5.44466  Sterimol/L: 15.7579 
 
 Surface and Volume Properties
  Accessible surface: 493.427  Positive charged surface: 200.893  Negative charged surface: 292.534  Volume: 248.5
  Hydrophobic surface: 306.608  Hydrophilic surface: 186.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.