MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00201221

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1nn(c2c1CCC2)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H16F3N3O2/c1-10(24)11-4-2-5-12(8-11)21-15(25)9-23-14-7-3-6-13(14)16(22-23)17(18,19)20/h2,4-5,8H,3,6-7,9H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.284 kcal/mol

Physical Properties
Molecular Weight: 351.328 g/mol	logS: -3.80669	SlogP: 3.80974	Reactive groups: 0

Topological Properties
Globularity: 0.0957553	Sterimol/B1: 2.87911	Sterimol/B2: 3.27308	Sterimol/B3: 5.07027
Sterimol/B4: 6.99518	Sterimol/L: 15.1772

Surface and Volume Properties
Accessible surface: 590.544	Positive charged surface: 330.596	Negative charged surface: 259.949	Volume: 301.625
Hydrophobic surface: 387.65	Hydrophilic surface: 202.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules: no related molecules available.