MMsINC Database Search


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MMsINC code: MMs02612817

Type: Neutral
Formula: C₂₀H₁₂F₃N₅

SMILES:

FC(F)(F)c1ncc(cc1)-c1nc(ncc1-c1ncncc1)-c1ccccc1

InChI:

InChI=1/C20H12F3N5/c21-20(22,23)17-7-6-14(10-25-17)18-15(16-8-9-24-12-27-16)11-26-19(28-18)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)=111.753 kcal/mol

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

Topological Properties
Globularity: 0.036064	Sterimol/B1: 3.02909	Sterimol/B2: 3.41593	Sterimol/B3: 5.09632
Sterimol/B4: 7.0792	Sterimol/L: 15.6308

Surface and Volume Properties
Accessible surface: 587.241	Positive charged surface: 312.653	Negative charged surface: 264.273	Volume: 325.25
Hydrophobic surface: 402.224	Hydrophilic surface: 185.017

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.