MMsINC Database Search


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MMsINC code: MMs00524588

Type: Neutral
Formula: C₂₀H₁₅F₃N₄O₂

SMILES:

FC(F)(F)c1ccc(cc1)-c1nc(on1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H15F3N4O2/c21-20(22,23)14-7-5-12(6-8-14)17-26-19(29-27-17)18(28)24-10-9-13-11-25-16-4-2-1-3-15(13)16/h1-8,11,25H,9-10H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.345 kcal/mol

Physical Properties
Molecular Weight: 400.36 g/mol	logS: -6.50568	SlogP: 4.52067	Reactive groups: 0

Topological Properties
Globularity: 0.030189	Sterimol/B1: 2.44212	Sterimol/B2: 2.69767	Sterimol/B3: 4.32229
Sterimol/B4: 6.6774	Sterimol/L: 21.6397

Surface and Volume Properties
Accessible surface: 651.935	Positive charged surface: 304.884	Negative charged surface: 342.332	Volume: 339
Hydrophobic surface: 389.796	Hydrophilic surface: 262.139

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.