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MMsINC code: MMs02287349

Type: Ionized
Formula: C₂₂H₁₃F₃N₃O₂-

SMILES:

FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(=O)[O-])c(nc2cc1)-c1ccccc1

InChI:

InChI=1/C22H14F3N3O2/c23-22(24,25)15-8-11-17-18(12-15)28-20(19(27-17)13-4-2-1-3-5-13)26-16-9-6-14(7-10-16)21(29)30/h1-12H,(H,26,28)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.189 kcal/mol

Physical Properties
Molecular Weight: 408.359 g/mol	logS: -6.29724	SlogP: 4.7342	Reactive groups: 0

Topological Properties
Globularity: 0.0607845	Sterimol/B1: 2.44908	Sterimol/B2: 3.04558	Sterimol/B3: 3.24507
Sterimol/B4: 12.6809	Sterimol/L: 14.8941

Surface and Volume Properties
Accessible surface: 636.845	Positive charged surface: 269.18	Negative charged surface: 366.009	Volume: 353.125
Hydrophobic surface: 404.663	Hydrophilic surface: 232.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02287348
NCID-ZINC01646709