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

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.075
Number of clusters	30
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.4598
ΔG_strain (kcal/mol)	0.8679

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	3681	0	1.9871
2	1520	0.5237	1.3752
3	962	0.7946	3.1009
4	920	0.8211	2.1126
5	866	0.8569	2.85
6	850	0.8679	0.939
7	640	1.0360	1.8454

3D View