Your session will expire in 60 seconds

4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol (ZMA) Summary

  • Home
  • 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol (ZMA) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.8429
ΔGstrain (kcal/mol) 0.2441
 
M06 level
ΔGdist (kcal/mol) 1.6469
ΔGstrain (kcal/mol) 0.9973
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.0629 0.3083 0.6084 1.0659
2 1.3422 0.522 0.7725 0.6908
3 2.5742 0.9557 0.7040 0.4127
4 2.0392 0.4471 0 0.4638
5 2.5337 0.6581 0.6936 0.4193
6 1.0006 0.2376 0.9979 1.5687
7 1.5961 0.4 0.6759 0
3D View
Actions
Download Conformations
Bioactive Conformational Ensemble Energies
This website uses cookies to ensure you get the best experience on our website. Our Cookie Policy
Understand
2025 © Molecular Modeling and Bioinformatics Group