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PUBCHEM-ZINC05680162

 MMsINC code: MMs03345585
Type: Neutral
Formula: C19H19F3N4
SMILES:   FC(F)(F)c1cc(Nc2nc(nc3c2cccc3)CCN(C)C)ccc1
InChI:   InChI=1/C19H19F3N4/c1-26(2)11-10-17-24-16-9-4-3-8-15(16)18(25-17)23-14-7-5-6-13(12-14)19(20,21)22/h3-9,12H,10-11H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.383 g/mol  logS: -4.88729  SlogP: 4.80777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103487  Sterimol/B1: 2.52565  Sterimol/B2: 2.90905  Sterimol/B3: 5.06335
  Sterimol/B4: 10.5501  Sterimol/L: 14.3891 
 
 Surface and Volume Properties
  Accessible surface: 604.002  Positive charged surface: 358.116  Negative charged surface: 240.677  Volume: 327.375
  Hydrophobic surface: 458.695  Hydrophilic surface: 145.307
 
 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


MMs03345586
PUBCHEM-ZINC05680162