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PEAKDALE-ZINC01739447

 MMsINC code: MMs02614630
Type: Neutral
Formula: C19H14F3N5
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCC#N)c1)-c1cccnc1
InChI:   InChI=1/C19H14F3N5/c20-19(21,22)15-6-1-4-13(10-15)16-11-17(25-9-3-7-23)27-18(26-16)14-5-2-8-24-12-14/h1-2,4-6,8,10-12H,3,9H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.35 g/mol  logS: -5.534  SlogP: 4.86148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136427  Sterimol/B1: 2.19913  Sterimol/B2: 2.8141  Sterimol/B3: 3.1185
  Sterimol/B4: 12.0278  Sterimol/L: 15.2918 
 
 Surface and Volume Properties
  Accessible surface: 608.545  Positive charged surface: 317.966  Negative charged surface: 280.569  Volume: 325.375
  Hydrophobic surface: 351.638  Hydrophilic surface: 256.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.