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PUBCHEM-ZINC06211237

 MMsINC code: MMs03616234
Type: Neutral
Formula: C21H18F3N5O
SMILES:   FC(F)(F)c1nc2c(n1CC(=O)N\N=C\c1c3c([nH]c1)c(ccc3)CC)cccc2
InChI:   InChI=1/C21H18F3N5O/c1-2-13-6-5-7-15-14(10-25-19(13)15)11-26-28-18(30)12-29-17-9-4-3-8-16(17)27-20(29)21(22,23)24/h3-11,25H,2,12H2,1H3,(H,28,30)/b26-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.403 g/mol  logS: -5.73226  SlogP: 4.82697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816373  Sterimol/B1: 3.65596  Sterimol/B2: 3.77836  Sterimol/B3: 5.44761
  Sterimol/B4: 6.12433  Sterimol/L: 18.39 
 
 Surface and Volume Properties
  Accessible surface: 669.057  Positive charged surface: 345.807  Negative charged surface: 317.693  Volume: 363.875
  Hydrophobic surface: 423.908  Hydrophilic surface: 245.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.