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KEYORGANICS-ZINC01384676

 MMsINC code: MMs02095464
Type: Neutral
Formula: C19H17F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)n2nc(N(C)C)c(c2)-c2ccccc2)ccc1
InChI:   InChI=1/C19H17F3N4O/c1-25(2)17-16(13-7-4-3-5-8-13)12-26(24-17)18(27)23-15-10-6-9-14(11-15)19(20,21)22/h3-12H,1-2H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.366 g/mol  logS: -5.48892  SlogP: 5.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412068  Sterimol/B1: 2.36224  Sterimol/B2: 3.26655  Sterimol/B3: 4.0305
  Sterimol/B4: 7.85795  Sterimol/L: 18.44 
 
 Surface and Volume Properties
  Accessible surface: 614.056  Positive charged surface: 339.111  Negative charged surface: 274.945  Volume: 332.375
  Hydrophobic surface: 441.175  Hydrophilic surface: 172.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.