MMsINC Database Search


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

MMsINC code: MMs02545495

Type: Ionized
Formula: C₁₂H₈F₃N₂O₂-

SMILES:

FC(F)(F)c1nn(cc1)Cc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C12H9F3N2O2/c13-12(14,15)10-4-5-17(16-10)7-8-2-1-3-9(6-8)11(18)19/h1-6H,7H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4867 kcal/mol

Physical Properties
Molecular Weight: 269.202 g/mol	logS: -2.92215	SlogP: 1.8916	Reactive groups: 0

Topological Properties
Globularity: 0.201615	Sterimol/B1: 2.54537	Sterimol/B2: 3.9489	Sterimol/B3: 4.16686
Sterimol/B4: 6.33247	Sterimol/L: 12.5606

Surface and Volume Properties
Accessible surface: 452.997	Positive charged surface: 171.736	Negative charged surface: 281.261	Volume: 217.125
Hydrophobic surface: 217.701	Hydrophilic surface: 235.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02545494
OAKWOOD-ZINC02537848