MMsINC Database Search


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MMsINC code: MMs00457811

Type: Neutral
Formula: C₁₃H₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Nc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.454 kcal/mol

Physical Properties
Molecular Weight: 282.221 g/mol	logS: -4.85198	SlogP: 4.6687	Reactive groups: 0

Topological Properties
Globularity: 0.141842	Sterimol/B1: 2.62929	Sterimol/B2: 3.90195	Sterimol/B3: 4.64936
Sterimol/B4: 5.02476	Sterimol/L: 13.5159

Surface and Volume Properties
Accessible surface: 451.177	Positive charged surface: 169.89	Negative charged surface: 281.287	Volume: 228.625
Hydrophobic surface: 265.264	Hydrophilic surface: 185.913

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

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Ions/Tautomers related molecules: no related molecules available.