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PUBCHEM-ZINC05837194

 MMsINC code: MMs03408632
Type: Neutral
Formula: C14H13F3N2O2
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(N)cc2)C#CCCC
InChI:   InChI=1/C14H13F3N2O2/c1-2-3-4-7-13(14(15,16)17)10-8-9(18)5-6-11(10)19-12(20)21-13/h5-6,8H,2-3,18H2,1H3,(H,19,20)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.264 g/mol  logS: -4.86955  SlogP: 4.12341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821974  Sterimol/B1: 2.51985  Sterimol/B2: 4.46853  Sterimol/B3: 4.94392
  Sterimol/B4: 6.15716  Sterimol/L: 14.1984 
 
 Surface and Volume Properties
  Accessible surface: 498.265  Positive charged surface: 275.916  Negative charged surface: 222.349  Volume: 252
  Hydrophobic surface: 234.944  Hydrophilic surface: 263.321
 
 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.