MMsINC Database Search


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MMsINC code: MMs02805952

Type: Neutral
Formula: C₁₃H₁₇F₃N₂O

SMILES:

FC(F)(F)c1cc(N)c(N2CC(OC(C2)C)C)cc1

InChI:

InChI=1/C13H17F3N2O/c1-8-6-18(7-9(2)19-8)12-4-3-10(5-11(12)17)13(14,15)16/h3-5,8-9H,6-7,17H2,1-2H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.145 kcal/mol

Physical Properties
Molecular Weight: 274.286 g/mol	logS: -3.03562	SlogP: 3.2127	Reactive groups: 0

Topological Properties
Globularity: 0.154933	Sterimol/B1: 2.36552	Sterimol/B2: 3.36254	Sterimol/B3: 3.98923
Sterimol/B4: 6.27393	Sterimol/L: 13.1769

Surface and Volume Properties
Accessible surface: 467.293	Positive charged surface: 268.612	Negative charged surface: 198.682	Volume: 243.625
Hydrophobic surface: 258.956	Hydrophilic surface: 208.337

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