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MMsINC code: MMs03014442

Type: Neutral
Formula: C₁₇H₁₅F₃N₄O₄

SMILES:

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

InChI:

InChI=1/C17H15F3N4O4/c1-21-16(27)24-13(25)9-28-15(26)12-6-3-7-22-14(12)23-11-5-2-4-10(8-11)17(18,19)20/h2-8H,9H2,1H3,(H,22,23)(H2,21,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.763 kcal/mol

Physical Properties
Molecular Weight: 396.325 g/mol	logS: -3.8977	SlogP: 2.7679	Reactive groups: 0

Topological Properties
Globularity: 0.017323	Sterimol/B1: 3.202	Sterimol/B2: 3.60097	Sterimol/B3: 4.67527
Sterimol/B4: 7.18887	Sterimol/L: 20.067

Surface and Volume Properties
Accessible surface: 643.157	Positive charged surface: 379.903	Negative charged surface: 263.254	Volume: 327
Hydrophobic surface: 374.314	Hydrophilic surface: 268.843

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.