MMsINC Database Search


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MMsINC code: MMs02139858

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O₃

SMILES:

FC(F)(F)COc1ccc(OC)cc1C(=O)Nc1cccnc1

InChI:

InChI=1/C15H13F3N2O3/c1-22-11-4-5-13(23-9-15(16,17)18)12(7-11)14(21)20-10-3-2-6-19-8-10/h2-8H,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.537 kcal/mol

Physical Properties
Molecular Weight: 326.274 g/mol	logS: -3.28048	SlogP: 3.7035	Reactive groups: 0

Topological Properties
Globularity: 0.0260493	Sterimol/B1: 2.53496	Sterimol/B2: 2.5688	Sterimol/B3: 2.91039
Sterimol/B4: 10.1344	Sterimol/L: 14.7665

Surface and Volume Properties
Accessible surface: 543.844	Positive charged surface: 328.04	Negative charged surface: 215.804	Volume: 273.125
Hydrophobic surface: 378.672	Hydrophilic surface: 165.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.