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PEAKDALE-ZINC01739200

 MMsINC code: MMs02614604
Type: Neutral
Formula: C15H13F3N4
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCC#N)c1)C
InChI:   InChI=1/C15H13F3N4/c1-10-21-13(9-14(22-10)20-7-3-6-19)11-4-2-5-12(8-11)15(16,17)18/h2,4-5,8-9H,3,7H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.291 g/mol  logS: -4.09877  SlogP: 4.1079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178163  Sterimol/B1: 2.01874  Sterimol/B2: 2.51605  Sterimol/B3: 2.8731
  Sterimol/B4: 9.69374  Sterimol/L: 15.3234 
 
 Surface and Volume Properties
  Accessible surface: 543.52  Positive charged surface: 274.835  Negative charged surface: 263.293  Volume: 268.875
  Hydrophobic surface: 288.945  Hydrophilic surface: 254.575
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.