MMsINC Database Search


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MMsINC code: MMs00509094

Type: Neutral
Formula: C₁₇H₁₅F₆N₃O

SMILES:

FC(F)(F)C(Nc1ncc(cc1)C)(NC(=O)c1ccccc1C)C(F)(F)F

InChI:

InChI=1/C17H15F6N3O/c1-10-7-8-13(24-9-10)25-15(16(18,19)20,17(21,22)23)26-14(27)12-6-4-3-5-11(12)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)=150.524 kcal/mol

Physical Properties
Molecular Weight: 391.315 g/mol	logS: -5.03126	SlogP: 5.20104	Reactive groups: 0

Topological Properties
Globularity: 0.304007	Sterimol/B1: 2.21017	Sterimol/B2: 3.75927	Sterimol/B3: 4.88431
Sterimol/B4: 9.51773	Sterimol/L: 12.4283

Surface and Volume Properties
Accessible surface: 546.672	Positive charged surface: 257.512	Negative charged surface: 289.16	Volume: 308
Hydrophobic surface: 355.614	Hydrophilic surface: 191.058

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.