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PEAKDALE-ZINC01739234

 MMsINC code: MMs02614609
Type: Neutral
Formula: C20H15F3N4
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCC#N)c1)-c1ccccc1
InChI:   InChI=1/C20H15F3N4/c21-20(22,23)16-9-4-8-15(12-16)17-13-18(25-11-5-10-24)27-19(26-17)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,11H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.362 g/mol  logS: -6.79214  SlogP: 5.46648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133147  Sterimol/B1: 2.4129  Sterimol/B2: 2.5195  Sterimol/B3: 2.8567
  Sterimol/B4: 12.0577  Sterimol/L: 15.4074 
 
 Surface and Volume Properties
  Accessible surface: 624.434  Positive charged surface: 291.467  Negative charged surface: 321.865  Volume: 331.5
  Hydrophobic surface: 381.716  Hydrophilic surface: 242.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.