MMsINC Database Search


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MMsINC code: MMs03014085

Type: Neutral
Formula: C₂₁H₁₆F₃N₃O₃

SMILES:

FC(F)(F)c1nc2c(n1CC(OCC(=O)c1c3c([nH]c1C)cccc3)=O)cccc2

InChI:

InChI=1/C21H16F3N3O3/c1-12-19(13-6-2-3-7-14(13)25-12)17(28)11-30-18(29)10-27-16-9-5-4-8-15(16)26-20(27)21(22,23)24/h2-9,25H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9864 kcal/mol

Physical Properties
Molecular Weight: 415.371 g/mol	logS: -5.69767	SlogP: 4.84882	Reactive groups: 1

Topological Properties
Globularity: 0.0415118	Sterimol/B1: 2.28421	Sterimol/B2: 3.61777	Sterimol/B3: 3.82716
Sterimol/B4: 9.01763	Sterimol/L: 18.0543

Surface and Volume Properties
Accessible surface: 662.369	Positive charged surface: 315.537	Negative charged surface: 342.012	Volume: 353.875
Hydrophobic surface: 458.331	Hydrophilic surface: 204.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.