MMsINC Database Search


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MMsINC code: MMs01336479

Type: Neutral
Formula: C₁₇H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1ccc(cc1)C1NC(=O)NC(=C)C1C(=O)N1CCOCC1

InChI:

InChI=1/C17H18F3N3O3/c1-10-13(15(24)23-6-8-26-9-7-23)14(22-16(25)21-10)11-2-4-12(5-3-11)17(18,19)20/h2-5,13-14H,1,6-9H2,(H2,21,22,25)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1747 kcal/mol

Physical Properties
Molecular Weight: 369.343 g/mol	logS: -3.25394	SlogP: 2.455	Reactive groups: 1

Topological Properties
Globularity: 0.219086	Sterimol/B1: 2.097	Sterimol/B2: 4.03331	Sterimol/B3: 6.24606
Sterimol/B4: 7.33084	Sterimol/L: 13.2626

Surface and Volume Properties
Accessible surface: 537.887	Positive charged surface: 308.188	Negative charged surface: 229.699	Volume: 307
Hydrophobic surface: 291.663	Hydrophilic surface: 246.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.