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MAYBRIDGE-ZINC04325028

 MMsINC code: MMs02167114
Type: Tautomer
Formula: C19H19F3N4
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H19F3N4/c20-19(21,22)15-5-6-18(24-12-15)26-9-7-25(8-10-26)13-14-11-23-17-4-2-1-3-16(14)17/h1-6,11-12,23H,7-10,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.383 g/mol  logS: -3.52649  SlogP: 4.4818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113844  Sterimol/B1: 2.38248  Sterimol/B2: 3.88562  Sterimol/B3: 4.24837
  Sterimol/B4: 6.74273  Sterimol/L: 17.0756 
 
 Surface and Volume Properties
  Accessible surface: 592.156  Positive charged surface: 351.155  Negative charged surface: 236.532  Volume: 324
  Hydrophobic surface: 418.881  Hydrophilic surface: 173.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02167113
MAYBRIDGE-ZINC04325028