MMsINC Database Search


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MMsINC code: MMs00655467

Type: Neutral
Formula: C₂₀H₁₉F₃N₈

SMILES:

FC(F)(F)c1cc(Nc2nc(nc(n2)-n2nc(cc2C)C)-n2nc(cc2C)C)ccc1

InChI:

InChI=1/C20H19F3N8/c1-11-8-13(3)30(28-11)18-25-17(24-16-7-5-6-15(10-16)20(21,22)23)26-19(27-18)31-14(4)9-12(2)29-31/h5-10H,1-4H3,(H,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.226 kcal/mol

Physical Properties
Molecular Weight: 428.422 g/mol	logS: -6.49367	SlogP: 4.55058	Reactive groups: 0

Topological Properties
Globularity: 0.0281154	Sterimol/B1: 2.22514	Sterimol/B2: 3.36582	Sterimol/B3: 3.45023
Sterimol/B4: 11.9301	Sterimol/L: 17.7093

Surface and Volume Properties
Accessible surface: 678.833	Positive charged surface: 364.187	Negative charged surface: 314.646	Volume: 372.375
Hydrophobic surface: 464.778	Hydrophilic surface: 214.055

Pharmacophoric Properties
Hydrogen bond donors: 1	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.