MMsINC Database Search


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MMsINC code: MMs02612786

Type: Neutral
Formula: C₂₀H₁₂F₃N₅

SMILES:

FC(F)(F)c1ncc(cc1)-c1nc(c(cn1)-c1ncncc1)-c1ccccc1

InChI:

InChI=1/C20H12F3N5/c21-20(22,23)17-7-6-14(10-25-17)19-26-11-15(16-8-9-24-12-27-16)18(28-19)13-4-2-1-3-5-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.315 kcal/mol

Physical Properties
Molecular Weight: 379.345 g/mol	logS: -6.61795	SlogP: 4.9929	Reactive groups: 0

Topological Properties
Globularity: 0.0337576	Sterimol/B1: 2.55338	Sterimol/B2: 2.78353	Sterimol/B3: 3.61127
Sterimol/B4: 8.38038	Sterimol/L: 16.3604

Surface and Volume Properties
Accessible surface: 586.773	Positive charged surface: 324.746	Negative charged surface: 251.638	Volume: 325.5
Hydrophobic surface: 395.853	Hydrophilic surface: 190.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.