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MMsINC code: MMs00267453

Type: Neutral
Formula: C₁₇H₁₈F₃N₃O

SMILES:

FC(F)(F)c1cc(nc(NCCCC)c1C(=O)N)-c1ccccc1

InChI:

InChI=1/C17H18F3N3O/c1-2-3-9-22-16-14(15(21)24)12(17(18,19)20)10-13(23-16)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H2,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6429 kcal/mol

Physical Properties
Molecular Weight: 337.345 g/mol	logS: -4.98251	SlogP: 4.3898	Reactive groups: 0

Topological Properties
Globularity: 0.0324763	Sterimol/B1: 3.03919	Sterimol/B2: 3.08812	Sterimol/B3: 4.54983
Sterimol/B4: 7.74337	Sterimol/L: 15.2326

Surface and Volume Properties
Accessible surface: 575.164	Positive charged surface: 314.456	Negative charged surface: 255.012	Volume: 302.625
Hydrophobic surface: 351.066	Hydrophilic surface: 224.098

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.