MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00532752

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)\C(=C\OCC)\C#N)ccc1

InChI:

InChI=1/C13H11F3N2O2/c1-2-20-8-9(7-17)12(19)18-11-5-3-4-10(6-11)13(14,15)16/h3-6,8H,2H2,1H3,(H,18,19)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3293 kcal/mol

Physical Properties
Molecular Weight: 284.237 g/mol	logS: -3.65112	SlogP: 3.39938	Reactive groups: 0

Topological Properties
Globularity: 0.0228843	Sterimol/B1: 2.90218	Sterimol/B2: 3.10585	Sterimol/B3: 4.23233
Sterimol/B4: 5.23945	Sterimol/L: 15.7954

Surface and Volume Properties
Accessible surface: 509.127	Positive charged surface: 239.826	Negative charged surface: 269.301	Volume: 241.125
Hydrophobic surface: 273.953	Hydrophilic surface: 235.174

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.