MMsINC Database Search


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

MMsINC code: MMs00624790

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2cccc(C)c2[N+](=O)[O-])ccc1

InChI:

InChI=1/C15H11F3N2O3/c1-9-4-2-7-12(13(9)20(22)23)14(21)19-11-6-3-5-10(8-11)15(16,17)18/h2-8H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2899 kcal/mol

Physical Properties
Molecular Weight: 324.258 g/mol	logS: -5.36212	SlogP: 4.48582	Reactive groups: 0

Topological Properties
Globularity: 0.0304815	Sterimol/B1: 3.05018	Sterimol/B2: 3.22719	Sterimol/B3: 3.76441
Sterimol/B4: 5.53787	Sterimol/L: 15.687

Surface and Volume Properties
Accessible surface: 513.416	Positive charged surface: 199.248	Negative charged surface: 314.168	Volume: 263.125
Hydrophobic surface: 316.041	Hydrophilic surface: 197.375

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