MMsINC Database Search


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

MMsINC code: MMs00709425

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1nc(nc(c1)-c1cc(OC)ccc1)N1CCOCC1

InChI:

InChI=1/C16H16F3N3O2/c1-23-12-4-2-3-11(9-12)13-10-14(16(17,18)19)21-15(20-13)22-5-7-24-8-6-22/h2-4,9-10H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.967 kcal/mol

Physical Properties
Molecular Weight: 339.317 g/mol	logS: -4.7634	SlogP: 3.3191	Reactive groups: 0

Topological Properties
Globularity: 0.0317005	Sterimol/B1: 2.74183	Sterimol/B2: 2.78076	Sterimol/B3: 3.45467
Sterimol/B4: 8.56379	Sterimol/L: 15.0291

Surface and Volume Properties
Accessible surface: 560.818	Positive charged surface: 348.736	Negative charged surface: 206.117	Volume: 290.25
Hydrophobic surface: 397.375	Hydrophilic surface: 163.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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.