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MMsINC code: MMs01686042

Type: Tautomer
Formula: C₂₀H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2n(cnc2)-c2ccccc2)c(OCCOC)cc1

InChI:

InChI=1/C20H18F3N3O3/c1-28-9-10-29-18-8-7-14(20(21,22)23)11-16(18)25-19(27)17-12-24-13-26(17)15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.118 kcal/mol

Physical Properties
Molecular Weight: 405.376 g/mol	logS: -5.07945	SlogP: 4.4801	Reactive groups: 0

Topological Properties
Globularity: 0.110414	Sterimol/B1: 2.51029	Sterimol/B2: 2.80112	Sterimol/B3: 5.64582
Sterimol/B4: 9.83207	Sterimol/L: 13.4262

Surface and Volume Properties
Accessible surface: 587.26	Positive charged surface: 342.499	Negative charged surface: 244.762	Volume: 346.75
Hydrophobic surface: 425.674	Hydrophilic surface: 161.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs01686041
ENAMINE-ZINC06609501