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NCID-ZINC01625289

 MMsINC code: MMs02272070
Type: Neutral
Formula: C24H19F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)CCc2nc(nc(c2)-c2c3c(ccc2)cccc3)N)ccc1
InChI:   InChI=1/C24H19F3N4O/c25-24(26,27)16-7-4-8-17(13-16)29-22(32)12-11-18-14-21(31-23(28)30-18)20-10-3-6-15-5-1-2-9-19(15)20/h1-10,13-14H,11-12H2,(H,29,32)(H2,28,30,31)

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Potential Energy
Epot(MMFF94)=75.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.437 g/mol  logS: -8.00627  SlogP: 5.78057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267989  Sterimol/B1: 2.2453  Sterimol/B2: 4.53336  Sterimol/B3: 5.28125
  Sterimol/B4: 5.47485  Sterimol/L: 21.9584 
 
 Surface and Volume Properties
  Accessible surface: 719.599  Positive charged surface: 367.353  Negative charged surface: 337.326  Volume: 387.75
  Hydrophobic surface: 479.698  Hydrophilic surface: 239.901
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.