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PUBCHEM-ZINC04673554

 MMsINC code: MMs03152003
Type: Neutral
Formula: C22H18F3N3O2
SMILES:   FC(F)(F)c1cc(N=Nc2cc(\C=N\c3cc(cc(C)c3O)C)c(O)cc2)ccc1
InChI:   InChI=1/C22H18F3N3O2/c1-13-8-14(2)21(30)19(9-13)26-12-15-10-18(6-7-20(15)29)28-27-17-5-3-4-16(11-17)22(23,24)25/h3-12,29-30H,1-2H3/b26-12+,28-27+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.399 g/mol  logS: -6.16946  SlogP: 7.21094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265416  Sterimol/B1: 2.28424  Sterimol/B2: 2.37287  Sterimol/B3: 5.03329
  Sterimol/B4: 8.14813  Sterimol/L: 21.2485 
 
 Surface and Volume Properties
  Accessible surface: 694.69  Positive charged surface: 365.621  Negative charged surface: 329.069  Volume: 369.375
  Hydrophobic surface: 509.085  Hydrophilic surface: 185.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.