MMsINC Database Search


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MMsINC code: MMs00709423

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1OC)N1CCOCC1

InChI:

InChI=1/C16H16F3N3O2/c1-23-13-5-3-2-4-11(13)12-10-14(16(17,18)19)21-15(20-12)22-6-8-24-9-7-22/h2-5,10H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.93 kcal/mol

Physical Properties
Molecular Weight: 339.317 g/mol	logS: -4.7634	SlogP: 3.3191	Reactive groups: 0

Topological Properties
Globularity: 0.0401363	Sterimol/B1: 2.07166	Sterimol/B2: 2.65915	Sterimol/B3: 3.522
Sterimol/B4: 9.55855	Sterimol/L: 14.6759

Surface and Volume Properties
Accessible surface: 544.21	Positive charged surface: 340.143	Negative charged surface: 198.088	Volume: 291.5
Hydrophobic surface: 394.572	Hydrophilic surface: 149.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.