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CHEMDIV-ZINC03909592

 MMsINC code: MMs00920576
Type: Neutral
Formula: C17H15F3N4O2
SMILES:   FC(F)(F)c1nc(nc(c1)-c1cc(OC)c(OC)cc1)-n1ccnc1C
InChI:   InChI=1/C17H15F3N4O2/c1-10-21-6-7-24(10)16-22-12(9-15(23-16)17(18,19)20)11-4-5-13(25-2)14(8-11)26-3/h4-9H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.327 g/mol  logS: -4.90927  SlogP: 3.98522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134339  Sterimol/B1: 2.50109  Sterimol/B2: 2.95277  Sterimol/B3: 5.81085
  Sterimol/B4: 6.05171  Sterimol/L: 16.5706 
 
 Surface and Volume Properties
  Accessible surface: 582.721  Positive charged surface: 353.27  Negative charged surface: 223.875  Volume: 311
  Hydrophobic surface: 403.758  Hydrophilic surface: 178.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.