MMsINC Database Search


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MMsINC code: MMs01328891

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)NC2CC2)=O)ccc1

InChI:

InChI=1/C18H16F3N3O3/c19-18(20,21)11-3-1-4-13(9-11)24-16-14(5-2-8-22-16)17(26)27-10-15(25)23-12-6-7-12/h1-5,8-9,12H,6-7,10H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.636 kcal/mol

Physical Properties
Molecular Weight: 379.338 g/mol	logS: -4.22155	SlogP: 3.5909	Reactive groups: 0

Topological Properties
Globularity: 0.0177765	Sterimol/B1: 2.43044	Sterimol/B2: 3.90459	Sterimol/B3: 5.99491
Sterimol/B4: 6.06131	Sterimol/L: 18.8937

Surface and Volume Properties
Accessible surface: 638.873	Positive charged surface: 351.66	Negative charged surface: 287.213	Volume: 324.625
Hydrophobic surface: 390.796	Hydrophilic surface: 248.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.