MMsINC Database Search


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MMsINC code: MMs02166481

Type: Ionized
Formula: C₁₆H₁₇F₃N₃O₃-

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)C1CCC1C(=O)[O-]

InChI:

InChI=1/C16H18F3N3O3/c17-16(18,19)10-1-4-13(20-9-10)21-5-7-22(8-6-21)14(23)11-2-3-12(11)15(24)25/h1,4,9,11-12H,2-3,5-8H2,(H,24,25)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3653 kcal/mol

Physical Properties
Molecular Weight: 356.324 g/mol	logS: -1.95901	SlogP: 0.8366	Reactive groups: 0

Topological Properties
Globularity: 0.0421099	Sterimol/B1: 2.46274	Sterimol/B2: 3.55483	Sterimol/B3: 3.91593
Sterimol/B4: 5.60451	Sterimol/L: 18.2936

Surface and Volume Properties
Accessible surface: 563.643	Positive charged surface: 226.113	Negative charged surface: 228.971	Volume: 302.125
Hydrophobic surface: 326.146	Hydrophilic surface: 237.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02166480
MAYBRIDGE-ZINC04324288