MMsINC Database Search


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

MMsINC code: MMs01885066

Type: Neutral
Formula: C₁₇H₁₅F₆N₃O₂

SMILES:

FC(F)(F)C(Nc1ncccc1)(NC(=O)c1ccccc1OCC)C(F)(F)F

InChI:

InChI=1/C17H15F6N3O2/c1-2-28-12-8-4-3-7-11(12)14(27)26-15(16(18,19)20,17(21,22)23)25-13-9-5-6-10-24-13/h3-10H,2H2,1H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.93 kcal/mol

Physical Properties
Molecular Weight: 407.314 g/mol	logS: -4.77446	SlogP: 4.9829	Reactive groups: 0

Topological Properties
Globularity: 0.360297	Sterimol/B1: 3.09985	Sterimol/B2: 3.64432	Sterimol/B3: 6.65003
Sterimol/B4: 7.40717	Sterimol/L: 12.5531

Surface and Volume Properties
Accessible surface: 575.085	Positive charged surface: 293.631	Negative charged surface: 281.453	Volume: 318.25
Hydrophobic surface: 361.53	Hydrophilic surface: 213.555

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.