2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3h)-one (NNF) 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	48
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.9856
ΔG_strain (kcal/mol)	0

Conformations Table

ClNum	ClPop	ΔG_{_Cl-Cl}	RMSd Exp
1	1893	0	0.3982
2	1700	0.0636	0.5099
3	1508	0.1346	0.694
4	1240	0.2505	0.8096
5	1115	0.3134	1.0321
6	1091	0.3263	1.1415
7	874	0.4576	0.5361

3D View