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PEAKDALE-ZINC01495204

 MMsINC code: MMs02609162
Type: Neutral
Formula: C16H16F3N3O2
SMILES:   FC(F)(F)Oc1ccc(cc1)-c1cnc(nc1)N1CCC(O)CC1
InChI:   InChI=1/C16H16F3N3O2/c17-16(18,19)24-14-3-1-11(2-4-14)12-9-20-15(21-10-12)22-7-5-13(23)6-8-22/h1-4,9-10,13,23H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.317 g/mol  logS: -4.78244  SlogP: 3.4232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184724  Sterimol/B1: 2.54157  Sterimol/B2: 2.7222  Sterimol/B3: 3.30881
  Sterimol/B4: 5.08721  Sterimol/L: 19.1512 
 
 Surface and Volume Properties
  Accessible surface: 547.59  Positive charged surface: 324.116  Negative charged surface: 212.403  Volume: 288.875
  Hydrophobic surface: 350.238  Hydrophilic surface: 197.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.