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MAYBRIDGE-ZINC04390492

 MMsINC code: MMs02174118
Type: Neutral
Formula: C17H18F3N5O
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1ncc(NC(=O)C)cc1
InChI:   InChI=1/C17H18F3N5O/c1-12(26)23-14-3-5-16(22-11-14)25-8-6-24(7-9-25)15-4-2-13(10-21-15)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.359 g/mol  logS: -2.55512  SlogP: 3.0919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231863  Sterimol/B1: 2.87438  Sterimol/B2: 3.14409  Sterimol/B3: 3.41358
  Sterimol/B4: 3.73809  Sterimol/L: 20.2205 
 
 Surface and Volume Properties
  Accessible surface: 597.968  Positive charged surface: 377.48  Negative charged surface: 220.488  Volume: 314.25
  Hydrophobic surface: 400.438  Hydrophilic surface: 197.53
 
 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.