MMsINC Database Search


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MMsINC code: MMs00101543

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1nc2c(n1CCOc1ccccc1OC)cccc2

InChI:

InChI=1/C17H15F3N2O2/c1-23-14-8-4-5-9-15(14)24-11-10-22-13-7-3-2-6-12(13)21-16(22)17(18,19)20/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3857 kcal/mol

Physical Properties
Molecular Weight: 336.313 g/mol	logS: -4.48206	SlogP: 4.7206	Reactive groups: 0

Topological Properties
Globularity: 0.129108	Sterimol/B1: 2.51997	Sterimol/B2: 5.05271	Sterimol/B3: 5.37615
Sterimol/B4: 6.83256	Sterimol/L: 15.1953

Surface and Volume Properties
Accessible surface: 558.735	Positive charged surface: 305.051	Negative charged surface: 253.684	Volume: 292.625
Hydrophobic surface: 427.856	Hydrophilic surface: 130.879

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.