MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02815995

Type: Neutral
Formula: C₆H₄F₃N₅

SMILES:

FC(F)(F)c1[nH]c2c(n1)nc(nc2)N

InChI:

InChI=1/C6H4F3N5/c7-6(8,9)4-12-2-1-11-5(10)14-3(2)13-4/h1H,(H3,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.848774 kcal/mol

Physical Properties
Molecular Weight: 203.127 g/mol	logS: -2.68293	SlogP: 1.2654	Reactive groups: 0

Topological Properties
Globularity: 0.0196554	Sterimol/B1: 2.42627	Sterimol/B2: 2.55785	Sterimol/B3: 2.77164
Sterimol/B4: 4.98012	Sterimol/L: 11.3725

Surface and Volume Properties
Accessible surface: 342.017	Positive charged surface: 173.92	Negative charged surface: 168.097	Volume: 141.75
Hydrophobic surface: 67.8393	Hydrophilic surface: 274.1777

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.