MMsINC Database Search


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MMsINC code: MMs01706816

Type: Neutral
Formula: C₁₃H₁₃F₃N₂O

SMILES:

FC(F)(F)CNC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H13F3N2O/c14-13(15,16)8-18-12(19)6-5-9-7-17-11-4-2-1-3-10(9)11/h1-4,7,17H,5-6,8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4523 kcal/mol

Physical Properties
Molecular Weight: 270.254 g/mol	logS: -2.84729	SlogP: 3.19887	Reactive groups: 0

Topological Properties
Globularity: 0.0560513	Sterimol/B1: 2.54031	Sterimol/B2: 3.17932	Sterimol/B3: 3.55593
Sterimol/B4: 6.76873	Sterimol/L: 15.4534

Surface and Volume Properties
Accessible surface: 485.818	Positive charged surface: 244.395	Negative charged surface: 236.703	Volume: 232.375
Hydrophobic surface: 285.161	Hydrophilic surface: 200.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.