MMsINC Database Search


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MMsINC code: MMs02295004

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O₃

SMILES:

FC(F)(F)C=1C=C(NC(=O)C=1NC(=O)NCC(O)C)c1ccccc1

InChI:

InChI=1/C16H16F3N3O3/c1-9(23)8-20-15(25)22-13-11(16(17,18)19)7-12(21-14(13)24)10-5-3-2-4-6-10/h2-7,9,23H,8H2,1H3,(H,21,24)(H2,20,22,25)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3759 kcal/mol

Physical Properties
Molecular Weight: 355.316 g/mol	logS: -4.05363	SlogP: 2.0736	Reactive groups: 0

Topological Properties
Globularity: 0.0246177	Sterimol/B1: 2.55432	Sterimol/B2: 3.21325	Sterimol/B3: 3.42459
Sterimol/B4: 6.17041	Sterimol/L: 18.8529

Surface and Volume Properties
Accessible surface: 578.079	Positive charged surface: 297.43	Negative charged surface: 280.649	Volume: 296.125
Hydrophobic surface: 317.133	Hydrophilic surface: 260.946

Pharmacophoric Properties
Hydrogen bond donors: 4	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.