MMsINC Database Search


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MMsINC code: MMs03009352

Type: Neutral
Formula: C₂₁H₁₄F₅N₃O₃

SMILES:

Fc1cccc(F)c1NC(=O)COC(=O)c1cccnc1Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C21H14F5N3O3/c22-15-7-2-8-16(23)18(15)29-17(30)11-32-20(31)14-6-3-9-27-19(14)28-13-5-1-4-12(10-13)21(24,25)26/h1-10H,11H2,(H,27,28)(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.985 kcal/mol

Physical Properties
Molecular Weight: 451.351 g/mol	logS: -6.08299	SlogP: 5.2292	Reactive groups: 0

Topological Properties
Globularity: 0.0162569	Sterimol/B1: 2.35607	Sterimol/B2: 3.87037	Sterimol/B3: 5.49025
Sterimol/B4: 6.08767	Sterimol/L: 20.7444

Surface and Volume Properties
Accessible surface: 678.172	Positive charged surface: 331.92	Negative charged surface: 346.251	Volume: 359.625
Hydrophobic surface: 486.012	Hydrophilic surface: 192.16

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.