MMsINC Database Search


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MMsINC code: MMs01684832

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O₃

SMILES:

FC(F)(F)CNC(=O)COC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H11F3N2O3/c14-13(15,16)7-18-11(19)6-21-12(20)9-5-17-10-4-2-1-3-8(9)10/h1-5,17H,6-7H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8601 kcal/mol

Physical Properties
Molecular Weight: 300.236 g/mol	logS: -3.31207	SlogP: 2.4231	Reactive groups: 0

Topological Properties
Globularity: 0.00903514	Sterimol/B1: 2.48093	Sterimol/B2: 2.63736	Sterimol/B3: 2.63978
Sterimol/B4: 5.91783	Sterimol/L: 17.8308

Surface and Volume Properties
Accessible surface: 516.337	Positive charged surface: 245.566	Negative charged surface: 264.928	Volume: 245
Hydrophobic surface: 272.136	Hydrophilic surface: 244.201

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.