1-tert-butyl-3-(4-chloro-phenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine (PP2) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.06
Number of clusters	30
Number of clusters representing 95%	3

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.5238
ΔG_strain (kcal/mol)	0

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	4129	0	0.29
2	4082	0.0067	0.6164
3	1391	0.6443	0.3885

3D View