N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1h-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide (LHJ) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.055
Number of clusters	26
Number of clusters representing 95%	6

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.0670
ΔG_strain (kcal/mol)	0.2018

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	2320	0	0.4643
2	1676	0.1925	0.6938
3	1650	0.2018	0.3917
4	1401	0.2986	1.0182
5	1372	0.3110	1.1102
6	1094	0.4451	0.9658

3D View