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ASINEX-ZINC04999425

 MMsINC code: MMs00428302
Type: Neutral
Formula: C18H16F3N3O
SMILES:   FC(F)(F)c1cc(NC(=O)CCc2[nH]c3c(n2)cc(cc3)C)ccc1
InChI:   InChI=1/C18H16F3N3O/c1-11-5-6-14-15(9-11)24-16(23-14)7-8-17(25)22-13-4-2-3-12(10-13)18(19,20)21/h2-6,9-10H,7-8H2,1H3,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.34 g/mol  logS: -5.08025  SlogP: 4.77289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138049  Sterimol/B1: 2.48063  Sterimol/B2: 2.84416  Sterimol/B3: 3.03602
  Sterimol/B4: 5.92386  Sterimol/L: 19.5775 
 
 Surface and Volume Properties
  Accessible surface: 601.873  Positive charged surface: 319.128  Negative charged surface: 282.745  Volume: 304.625
  Hydrophobic surface: 411.733  Hydrophilic surface: 190.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.