MMsINC Database Search


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MMsINC code: MMs00538447

Type: Neutral
Formula: C₁₄H₁₄F₃N₃O₄

SMILES:

FC(F)(F)C1(NC(=O)N(C)C1=O)NC(=O)c1ccccc1OCC

InChI:

InChI=1/C14H14F3N3O4/c1-3-24-9-7-5-4-6-8(9)10(21)18-13(14(15,16)17)11(22)20(2)12(23)19-13/h4-7H,3H2,1-2H3,(H,18,21)(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9002 kcal/mol

Physical Properties
Molecular Weight: 345.277 g/mol	logS: -3.4915	SlogP: 1.6752	Reactive groups: 1

Topological Properties
Globularity: 0.127352	Sterimol/B1: 1.969	Sterimol/B2: 4.41044	Sterimol/B3: 4.52352
Sterimol/B4: 8.76215	Sterimol/L: 13.3567

Surface and Volume Properties
Accessible surface: 538.848	Positive charged surface: 310.316	Negative charged surface: 228.532	Volume: 277.5
Hydrophobic surface: 320.535	Hydrophilic surface: 218.313

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.