MMsINC Database Search


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MMsINC code: MMs01297143

Type: Neutral
Formula: C₁₈H₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc(-n2c3c(nc2)C(=O)c2c(cccc2)C3=O)ccc1

InChI:

InChI=1/C18H9F3N2O2/c19-18(20,21)10-4-3-5-11(8-10)23-9-22-14-15(23)17(25)13-7-2-1-6-12(13)16(14)24/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.015 kcal/mol

Physical Properties
Molecular Weight: 342.276 g/mol	logS: -5.56948	SlogP: 3.978	Reactive groups: 0

Topological Properties
Globularity: 0.0524402	Sterimol/B1: 3.58309	Sterimol/B2: 3.58955	Sterimol/B3: 3.75592
Sterimol/B4: 5.42665	Sterimol/L: 15.7312

Surface and Volume Properties
Accessible surface: 518.486	Positive charged surface: 223.314	Negative charged surface: 295.172	Volume: 278.625
Hydrophobic surface: 325.561	Hydrophilic surface: 192.925

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.