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MMsINC code: MMs01615320

Type: Tautomer
Formula: C₂₂H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C\Nc1ncccc1

InChI:

InChI=1/C22H14F3N3O2/c23-22(24,25)17-9-3-4-10-18(17)28-20(29)15-8-2-1-7-14(15)16(21(28)30)13-27-19-11-5-6-12-26-19/h1-13H,(H,26,27)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.226 kcal/mol

Physical Properties
Molecular Weight: 409.367 g/mol	logS: -5.74122	SlogP: 5.0519	Reactive groups: 0

Topological Properties
Globularity: 0.0826229	Sterimol/B1: 3.2305	Sterimol/B2: 4.33975	Sterimol/B3: 4.48697
Sterimol/B4: 8.75064	Sterimol/L: 16.8242

Surface and Volume Properties
Accessible surface: 605.056	Positive charged surface: 285.867	Negative charged surface: 319.189	Volume: 346.375
Hydrophobic surface: 450.497	Hydrophilic surface: 154.559

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

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Parent related molecule:

MMs01615319
ENAMINE-ZINC05447242