MMsINC Database Search


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MMsINC code: MMs01256973

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)COC(=O)Cc2c3c([nH]c2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2218 kcal/mol

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

Topological Properties
Globularity: 0.0427129	Sterimol/B1: 2.52844	Sterimol/B2: 2.94315	Sterimol/B3: 4.62475
Sterimol/B4: 6.34212	Sterimol/L: 19.9929

Surface and Volume Properties
Accessible surface: 632.035	Positive charged surface: 315.611	Negative charged surface: 312.813	Volume: 322.375
Hydrophobic surface: 402.086	Hydrophilic surface: 229.949

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.