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CHEMBRIDGE-ZINC04811023

 MMsINC code: MMs00789547
Type: Neutral
Formula: C18H14F3N3O2
SMILES:   FC(F)(F)c1cc(NC(=O)CCc2onc(n2)-c2ccccc2)ccc1
InChI:   InChI=1/C18H14F3N3O2/c19-18(20,21)13-7-4-8-14(11-13)22-15(25)9-10-16-23-17(24-26-16)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.323 g/mol  logS: -6.15366  SlogP: 4.63817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351626  Sterimol/B1: 2.50719  Sterimol/B2: 4.07196  Sterimol/B3: 4.17513
  Sterimol/B4: 4.8511  Sterimol/L: 20.5064 
 
 Surface and Volume Properties
  Accessible surface: 615.003  Positive charged surface: 290.341  Negative charged surface: 324.662  Volume: 308.125
  Hydrophobic surface: 418.143  Hydrophilic surface: 196.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.