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ENAMINE-ZINC01027061

 MMsINC code: MMs01237551
Type: Neutral
Formula: C17H14F3N5O
SMILES:   FC(F)(F)c1cc(ccc1)-c1nn(nn1)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C17H14F3N5O/c1-11-5-7-14(8-6-11)21-15(26)10-25-23-16(22-24-25)12-3-2-4-13(9-12)17(18,19)20/h2-9H,10H2,1H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.327 g/mol  logS: -5.44203  SlogP: 3.88392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618374  Sterimol/B1: 2.47307  Sterimol/B2: 4.1468  Sterimol/B3: 4.47407
  Sterimol/B4: 6.64885  Sterimol/L: 18.8531 
 
 Surface and Volume Properties
  Accessible surface: 609.695  Positive charged surface: 284.805  Negative charged surface: 324.891  Volume: 309.125
  Hydrophobic surface: 401.039  Hydrophilic surface: 208.656
 
 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.