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PUBCHEM-ZINC06008746

 MMsINC code: MMs03487156
Type: Neutral
Formula: C18H15F3N4
SMILES:   FC(F)(F)/C(=N\c1nc(nc(c1)C)N)/Cc1cc2c(cc1)cccc2
InChI:   InChI=1/C18H15F3N4/c1-11-8-16(25-17(22)23-11)24-15(18(19,20)21)10-12-6-7-13-4-2-3-5-14(13)9-12/h2-9H,10H2,1H3,(H2,22,23,25)/b24-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.34 g/mol  logS: -6.48089  SlogP: 4.81779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832241  Sterimol/B1: 3.5019  Sterimol/B2: 3.70961  Sterimol/B3: 4.38657
  Sterimol/B4: 5.36515  Sterimol/L: 16.5984 
 
 Surface and Volume Properties
  Accessible surface: 567.082  Positive charged surface: 321.943  Negative charged surface: 234.891  Volume: 301.375
  Hydrophobic surface: 388.035  Hydrophilic surface: 179.047
 
 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.