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PEAKDALE-ZINC01739312

 MMsINC code: MMs02614620
Type: Neutral
Formula: C25H20F3N3
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(nc(NC(C)c2ccccc2)c1)-c1ccccc1
InChI:   InChI=1/C25H20F3N3/c1-17(18-9-4-2-5-10-18)29-23-16-22(20-13-8-14-21(15-20)25(26,27)28)30-24(31-23)19-11-6-3-7-12-19/h2-17H,1H3,(H,29,30,31)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.45 g/mol  logS: -8.62796  SlogP: 7.4095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431478  Sterimol/B1: 2.10341  Sterimol/B2: 5.29137  Sterimol/B3: 5.56318
  Sterimol/B4: 8.95735  Sterimol/L: 17.148 
 
 Surface and Volume Properties
  Accessible surface: 695.234  Positive charged surface: 318.512  Negative charged surface: 366.706  Volume: 390.125
  Hydrophobic surface: 526.908  Hydrophilic surface: 168.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.