MMsINC Database Search


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MMsINC code: MMs02611014

Type: Neutral
Formula: C₂₂H₁₅F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(Nc2ccncc2)c1)-c1ccccc1

InChI:

InChI=1/C22H15F3N4/c23-22(24,25)17-8-4-7-16(13-17)19-14-20(27-18-9-11-26-12-10-18)29-21(28-19)15-5-2-1-3-6-15/h1-14H,(H,26,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9212 kcal/mol

Physical Properties
Molecular Weight: 392.384 g/mol	logS: -7.09857	SlogP: 6.2795	Reactive groups: 0

Topological Properties
Globularity: 0.0170418	Sterimol/B1: 2.36473	Sterimol/B2: 2.51524	Sterimol/B3: 3.22189
Sterimol/B4: 10.1144	Sterimol/L: 16.6704

Surface and Volume Properties
Accessible surface: 620.9	Positive charged surface: 298.331	Negative charged surface: 311.627	Volume: 348.125
Hydrophobic surface: 452.976	Hydrophilic surface: 167.924

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.