MMsINC Database Search


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

MMsINC code: MMs01904966

Type: Tautomer
Formula: C₁₁H₁₂F₃N₂+

SMILES:

FC(F)(F)c1[nH+]c2c(n1CCC)cccc2

InChI:

InChI=1/C11H11F3N2/c1-2-7-16-9-6-4-3-5-8(9)15-10(16)11(12,13)14/h3-6H,2,7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1086 kcal/mol

Physical Properties
Molecular Weight: 229.225 g/mol	logS: -3.09155	SlogP: 3.4621	Reactive groups: 0

Topological Properties
Globularity: 0.070506	Sterimol/B1: 2.52174	Sterimol/B2: 2.96156	Sterimol/B3: 3.16847
Sterimol/B4: 6.95248	Sterimol/L: 11.8819

Surface and Volume Properties
Accessible surface: 406.929	Positive charged surface: 223.491	Negative charged surface: 183.438	Volume: 202.125
Hydrophobic surface: 247.187	Hydrophilic surface: 159.742

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:

Parent related molecule:

MMs01904965
IBS-ZINC04888901