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MMsINC code: MMs01205955

Type: Neutral
Formula: C₁₇H₁₈F₃N₃O

SMILES:

FC(F)(F)Cn1ncc(C(=O)N2CCCCC2)c1-c1ccccc1

InChI:

InChI=1/C17H18F3N3O/c18-17(19,20)12-23-15(13-7-3-1-4-8-13)14(11-21-23)16(24)22-9-5-2-6-10-22/h1,3-4,7-8,11H,2,5-6,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1768 kcal/mol

Physical Properties
Molecular Weight: 337.345 g/mol	logS: -3.98739	SlogP: 4.4248	Reactive groups: 0

Topological Properties
Globularity: 0.151978	Sterimol/B1: 2.45353	Sterimol/B2: 3.17263	Sterimol/B3: 4.17479
Sterimol/B4: 8.09929	Sterimol/L: 12.7485

Surface and Volume Properties
Accessible surface: 532.42	Positive charged surface: 315.404	Negative charged surface: 217.016	Volume: 299.75
Hydrophobic surface: 395.759	Hydrophilic surface: 136.661

Pharmacophoric Properties
Hydrogen bond donors: 0	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.