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PUBCHEM-ZINC05834609

 MMsINC code: MMs03407305
Type: Neutral
Formula: C16H17F3N2O2
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(NC)cc2)C#CCC(C)C
InChI:   InChI=1/C16H17F3N2O2/c1-10(2)5-4-8-15(16(17,18)19)12-9-11(20-3)6-7-13(12)21-14(22)23-15/h6-7,9-10,20H,5H2,1-3H3,(H,21,22)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.318 g/mol  logS: -5.46035  SlogP: 4.82891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831859  Sterimol/B1: 2.955  Sterimol/B2: 4.41269  Sterimol/B3: 5.78995
  Sterimol/B4: 6.32265  Sterimol/L: 14.309 
 
 Surface and Volume Properties
  Accessible surface: 546.688  Positive charged surface: 328.793  Negative charged surface: 217.895  Volume: 288.5
  Hydrophobic surface: 310.674  Hydrophilic surface: 236.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.