MMsINC Database Search


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MMsINC code: MMs01872401

Type: Neutral
Formula: C₂₀H₁₃F₃N₂

SMILES:

FC(F)(F)c1cc(Nc2c3c(nc4c2cccc4)cccc3)ccc1

InChI:

InChI=1/C20H13F3N2/c21-20(22,23)13-6-5-7-14(12-13)24-19-15-8-1-3-10-17(15)25-18-11-4-2-9-16(18)19/h1-12H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.064 kcal/mol

Physical Properties
Molecular Weight: 338.332 g/mol	logS: -6.49697	SlogP: 6.4619	Reactive groups: 0

Topological Properties
Globularity: 0.119864	Sterimol/B1: 2.45994	Sterimol/B2: 2.99627	Sterimol/B3: 4.94042
Sterimol/B4: 9.64822	Sterimol/L: 13.8385

Surface and Volume Properties
Accessible surface: 545.056	Positive charged surface: 247.185	Negative charged surface: 292.145	Volume: 298.125
Hydrophobic surface: 401.46	Hydrophilic surface: 143.596

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