MMsINC Database Search


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

MMsINC code: MMs00004326

Type: Neutral
Formula: C₁₃H₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(O)=O)ccc1

InChI:

InChI=1/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4564 kcal/mol

Physical Properties
Molecular Weight: 282.221 g/mol	logS: -3.08427	SlogP: 3.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0207151	Sterimol/B1: 2.13531	Sterimol/B2: 2.86283	Sterimol/B3: 3.55164
Sterimol/B4: 6.67187	Sterimol/L: 13.4755

Surface and Volume Properties
Accessible surface: 461.185	Positive charged surface: 221.862	Negative charged surface: 239.323	Volume: 226.375
Hydrophobic surface: 252.201	Hydrophilic surface: 208.984

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00004327
ACROSORGANICS-ZINC00125031