MMsINC Database Search


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

MMsINC code: MMs02645306

Type: Neutral
Formula: C₉H₉F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(NCC)cc1[N+](=O)[O-]

InChI:

InChI=1/C9H9F3N2O2/c1-2-13-6-3-4-7(9(10,11)12)8(5-6)14(15)16/h3-5,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8706 kcal/mol

Physical Properties
Molecular Weight: 234.177 g/mol	logS: -3.35533	SlogP: 3.3569	Reactive groups: 0

Topological Properties
Globularity: 0.0261783	Sterimol/B1: 2.63805	Sterimol/B2: 2.63819	Sterimol/B3: 4.21381
Sterimol/B4: 4.6593	Sterimol/L: 12.374

Surface and Volume Properties
Accessible surface: 395.773	Positive charged surface: 173.849	Negative charged surface: 221.924	Volume: 182
Hydrophobic surface: 195.534	Hydrophilic surface: 200.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.