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MMsINC code: MMs01217975

Type: Neutral
Formula: C₁₆H₁₈F₃N₃O

SMILES:

FC(F)(F)Cn1ncc(C(=O)NCC(C)C)c1-c1ccccc1

InChI:

InChI=1/C16H18F3N3O/c1-11(2)8-20-15(23)13-9-21-22(10-16(17,18)19)14(13)12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9003 kcal/mol

Physical Properties
Molecular Weight: 325.334 g/mol	logS: -4.06998	SlogP: 4.1845	Reactive groups: 0

Topological Properties
Globularity: 0.0630346	Sterimol/B1: 2.81939	Sterimol/B2: 3.63412	Sterimol/B3: 4.80724
Sterimol/B4: 5.69923	Sterimol/L: 15.2514

Surface and Volume Properties
Accessible surface: 544.162	Positive charged surface: 314.489	Negative charged surface: 229.673	Volume: 293.75
Hydrophobic surface: 369.264	Hydrophilic surface: 174.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.