MMsINC Database Search


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

MMsINC code: MMs02732997

Type: Neutral
Formula: C₁₇H₁₅F₆N₃O₂

SMILES:

FC(F)(F)C(Nc1ncc(cc1)C)(NC(=O)c1ccccc1OC)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.564 kcal/mol

Physical Properties
Molecular Weight: 407.314 g/mol	logS: -4.60772	SlogP: 4.90122	Reactive groups: 0

Topological Properties
Globularity: 0.321503	Sterimol/B1: 2.04286	Sterimol/B2: 4.14134	Sterimol/B3: 5.53557
Sterimol/B4: 9.99307	Sterimol/L: 11.7357

Surface and Volume Properties
Accessible surface: 576.985	Positive charged surface: 304.369	Negative charged surface: 272.616	Volume: 315.625
Hydrophobic surface: 377.193	Hydrophilic surface: 199.792

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.