MMsINC Database Search


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MMsINC code: MMs01829644

Type: Neutral
Formula: C₁₇H₁₅F₆N₃O

SMILES:

FC(F)(F)C(Nc1nc(ccc1)C)(NC(=O)c1ccc(cc1)C)C(F)(F)F

InChI:

InChI=1/C17H15F6N3O/c1-10-6-8-12(9-7-10)14(27)26-15(16(18,19)20,17(21,22)23)25-13-5-3-4-11(2)24-13/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)=136.223 kcal/mol

Physical Properties
Molecular Weight: 391.315 g/mol	logS: -5.18418	SlogP: 5.20104	Reactive groups: 0

Topological Properties
Globularity: 0.155415	Sterimol/B1: 3.76194	Sterimol/B2: 4.04609	Sterimol/B3: 4.49241
Sterimol/B4: 7.02046	Sterimol/L: 14.7506

Surface and Volume Properties
Accessible surface: 570.125	Positive charged surface: 256.522	Negative charged surface: 313.603	Volume: 307
Hydrophobic surface: 373.134	Hydrophilic surface: 196.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.