MMsINC Database Search


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

MMsINC code: MMs00545396

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCOc2ccccc2)cc1

InChI:

InChI=1/C15H13F3N2O3/c16-15(17,18)11-6-7-13(14(10-11)20(21)22)19-8-9-23-12-4-2-1-3-5-12/h1-7,10,19H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.968 kcal/mol

Physical Properties
Molecular Weight: 326.274 g/mol	logS: -4.87284	SlogP: 4.416	Reactive groups: 0

Topological Properties
Globularity: 0.0417923	Sterimol/B1: 3.25561	Sterimol/B2: 3.63623	Sterimol/B3: 4.23643
Sterimol/B4: 4.34607	Sterimol/L: 17.0172

Surface and Volume Properties
Accessible surface: 533.833	Positive charged surface: 233.198	Negative charged surface: 300.635	Volume: 270
Hydrophobic surface: 344.959	Hydrophilic surface: 188.874

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.