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PUBCHEM-ZINC00753425

 MMsINC code: MMs02737515
Type: Neutral
Formula: C19H16F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C1c2c(OC(N)=C1C#N)cc(N(C)C)cc2
InChI:   InChI=1/C19H16F3N3O/c1-25(2)13-6-7-14-16(9-13)26-18(24)15(10-23)17(14)11-4-3-5-12(8-11)19(20,21)22/h3-9,17H,24H2,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.351 g/mol  logS: -5.27141  SlogP: 4.30108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124018  Sterimol/B1: 2.74479  Sterimol/B2: 3.32988  Sterimol/B3: 5.12358
  Sterimol/B4: 8.40322  Sterimol/L: 14.9388 
 
 Surface and Volume Properties
  Accessible surface: 574.986  Positive charged surface: 323.824  Negative charged surface: 251.162  Volume: 317
  Hydrophobic surface: 351.871  Hydrophilic surface: 223.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.