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PUBCHEM-ZINC04239337

MMsINC code: MMs03106818

Type: Neutral
Formula: C19H16F3N3O
SMILES:   FC(F)(F)c1ccccc1-c1cncnc1NCc1ccccc1OC
InChI:   InChI=1/C19H16F3N3O/c1-26-17-9-5-2-6-13(17)10-24-18-15(11-23-12-25-18)14-7-3-4-8-16(14)19(20,21)22/h2-9,11-12H,10H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.351 g/mol  logS: -5.69667  SlogP: 5.361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288917  Sterimol/B1: 2.49041  Sterimol/B2: 5.61255  Sterimol/B3: 6.42962
  Sterimol/B4: 7.46222  Sterimol/L: 12.879 
 
 Surface and Volume Properties
  Accessible surface: 579.207  Positive charged surface: 351.081  Negative charged surface: 227.277  Volume: 319.5
  Hydrophobic surface: 433.117  Hydrophilic surface: 146.09
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.