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MMsINC code: MMs01501226

Type: Tautomer
Formula: C₁₈H₁₆F₃N₅O₃

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)N\N=C\c1c(O)c(ncc1CO)C)cccc2

InChI:

InChI=1/C18H16F3N5O3/c1-10-16(29)12(11(9-27)6-22-10)7-23-25-15(28)8-26-14-5-3-2-4-13(14)24-17(26)18(19,20)21/h2-7,27,29H,8-9H2,1H3,(H,25,28)/b23-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.519 kcal/mol

Physical Properties
Molecular Weight: 407.352 g/mol	logS: -3.23099	SlogP: 2.95102	Reactive groups: 0

Topological Properties
Globularity: 0.108702	Sterimol/B1: 2.07307	Sterimol/B2: 4.25101	Sterimol/B3: 5.95115
Sterimol/B4: 7.84762	Sterimol/L: 17.0112

Surface and Volume Properties
Accessible surface: 640.56	Positive charged surface: 376.681	Negative charged surface: 263.879	Volume: 340.875
Hydrophobic surface: 370.543	Hydrophilic surface: 270.017

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs01501225
ENAMINE-ZINC03546879