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CHEMBRIDGE-ZINC03894513

 MMsINC code: MMs00756767
Type: Neutral
Formula: C17H19F3N4O
SMILES:   FC(F)(F)c1nc(nc(c1)-c1ccc(OC)cc1)N1CCN(CC1)C
InChI:   InChI=1/C17H19F3N4O/c1-23-7-9-24(10-8-23)16-21-14(11-15(22-16)17(18,19)20)12-3-5-13(25-2)6-4-12/h3-6,11H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.36 g/mol  logS: -4.51865  SlogP: 3.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223573  Sterimol/B1: 2.85981  Sterimol/B2: 2.94597  Sterimol/B3: 3.33029
  Sterimol/B4: 8.02415  Sterimol/L: 18.0378 
 
 Surface and Volume Properties
  Accessible surface: 590.339  Positive charged surface: 393.986  Negative charged surface: 190.647  Volume: 314.5
  Hydrophobic surface: 439.11  Hydrophilic surface: 151.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00756768
CHEMBRIDGE-ZINC03894513