1-(5-tert-butyl-2-methyl-2h-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea (BMU) Summary

Clusters summary
Clustering method gromos
Clustering metric RSMdi
Initial clustering cutoff (nm) 0.05
Final clustering cutoff (nm) 0.07
Number of clusters 21
Number of clusters representing 95% 3
Cluster Population
Clusters Convergence
ΔG WITH RESPECT TO BIOACTIVE CONFORMATION
ΔGdist (kcal/mol) 0.4926
ΔGstrain (kcal/mol) 0
Conformations Table
ClNum ClPop ΔG Cl-Cl RMSd Exp
1 4352 0 0.4441
2 4169 0.0254 0.6513
3 1365 0.6866 1.2609
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)