MMsINC Database Search


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MMsINC code: MMs01315252

Type: Neutral
Formula: C₂₁H₁₆F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)Nc2ccccc2)=O)ccc1

InChI:

InChI=1/C21H16F3N3O3/c22-21(23,24)14-6-4-9-16(12-14)27-19-17(10-5-11-25-19)20(29)30-13-18(28)26-15-7-2-1-3-8-15/h1-12H,13H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.834 kcal/mol

Physical Properties
Molecular Weight: 415.371 g/mol	logS: -5.49303	SlogP: 4.951	Reactive groups: 0

Topological Properties
Globularity: 0.0205709	Sterimol/B1: 3.05982	Sterimol/B2: 3.71367	Sterimol/B3: 5.27421
Sterimol/B4: 6.52834	Sterimol/L: 20.487

Surface and Volume Properties
Accessible surface: 665.22	Positive charged surface: 348.37	Negative charged surface: 316.85	Volume: 355.625
Hydrophobic surface: 469.48	Hydrophilic surface: 195.74

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.