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MMsINC code: MMs01648691

Type: Neutral
Formula: C₂₂H₁₃F₄N₃O

SMILES:

Fc1c(F)c(cc(F)c1F)C(=O)Nc1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H13F4N3O/c23-16-11-15(18(24)20(26)19(16)25)22(30)27-17-12-29(14-9-5-2-6-10-14)28-21(17)13-7-3-1-4-8-13/h1-12H,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.994 kcal/mol

Physical Properties
Molecular Weight: 411.358 g/mol	logS: -7.08388	SlogP: 5.348	Reactive groups: 0

Topological Properties
Globularity: 0.012557	Sterimol/B1: 2.42679	Sterimol/B2: 2.75807	Sterimol/B3: 2.78129
Sterimol/B4: 11.1848	Sterimol/L: 17.2443

Surface and Volume Properties
Accessible surface: 628.61	Positive charged surface: 271.887	Negative charged surface: 356.723	Volume: 347
Hydrophobic surface: 573.368	Hydrophilic surface: 55.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.