MMsINC Database Search


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MMsINC code: MMs01662747

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1ccccc1NC(=O)COC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H15F3N2O3/c20-19(21,22)14-6-2-4-8-16(14)24-17(25)11-27-18(26)9-12-10-23-15-7-3-1-5-13(12)15/h1-8,10,23H,9,11H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2712 kcal/mol

Physical Properties
Molecular Weight: 376.334 g/mol	logS: -5.17096	SlogP: 4.22257	Reactive groups: 1

Topological Properties
Globularity: 0.0398485	Sterimol/B1: 2.18024	Sterimol/B2: 2.53385	Sterimol/B3: 4.97792
Sterimol/B4: 6.20988	Sterimol/L: 18.8415

Surface and Volume Properties
Accessible surface: 617.247	Positive charged surface: 306.331	Negative charged surface: 307.307	Volume: 322.25
Hydrophobic surface: 410.642	Hydrophilic surface: 206.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.