MMsINC Database Search


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MMsINC code: MMs02097258

Type: Neutral
Formula: C₁₅H₉F₃N₂O

SMILES:

FC(F)(F)c1nc(Oc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C15H9F3N2O/c16-15(17,18)14-19-12-9-5-4-8-11(12)13(20-14)21-10-6-2-1-3-7-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3954 kcal/mol

Physical Properties
Molecular Weight: 290.244 g/mol	logS: -5.11676	SlogP: 4.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0853619	Sterimol/B1: 3.49277	Sterimol/B2: 3.63108	Sterimol/B3: 4.09017
Sterimol/B4: 6.1435	Sterimol/L: 14.1222

Surface and Volume Properties
Accessible surface: 480.363	Positive charged surface: 217.859	Negative charged surface: 258.205	Volume: 241.75
Hydrophobic surface: 345.949	Hydrophilic surface: 134.414

Pharmacophoric Properties
Hydrogen bond donors: 0	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.