MMsINC Database Search


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

MMsINC code: MMs02249661

Type: Neutral
Formula: C₈H₆F₃N₂+

SMILES:

FC(F)(F)c1cc2[nH+]c[nH]c2cc1

InChI:

InChI=1/C8H5F3N2/c9-8(10,11)5-1-2-6-7(3-5)13-4-12-6/h1-4H,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5233 kcal/mol

Physical Properties
Molecular Weight: 187.144 g/mol	logS: -2.83674	SlogP: 2.3123	Reactive groups: 0

Topological Properties
Globularity: 0.0224661	Sterimol/B1: 2.57136	Sterimol/B2: 2.59434	Sterimol/B3: 2.9335
Sterimol/B4: 4.99807	Sterimol/L: 10.8591

Surface and Volume Properties
Accessible surface: 335.378	Positive charged surface: 180.662	Negative charged surface: 154.716	Volume: 148.125
Hydrophobic surface: 125.81	Hydrophilic surface: 209.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs02249662
NCID-ZINC01595331