MMsINC Database Search


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

MMsINC code: MMs02448884

Type: Ionized
Formula: C₉H₆F₃N₂O₂-

SMILES:

FC(F)(F)\C=N/Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C9H7F3N2O2/c10-9(11,12)5-13-14-7-3-1-6(2-4-7)8(15)16/h1-5,14H,(H,15,16)/p-1/b13-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5996 kcal/mol

Physical Properties
Molecular Weight: 231.153 g/mol	logS: -2.55185	SlogP: 1.43	Reactive groups: 0

Topological Properties
Globularity: 0.0153798	Sterimol/B1: 2.25735	Sterimol/B2: 2.4698	Sterimol/B3: 3.08975
Sterimol/B4: 4.84998	Sterimol/L: 13.5552

Surface and Volume Properties
Accessible surface: 396.944	Positive charged surface: 150.703	Negative charged surface: 246.241	Volume: 177.875
Hydrophobic surface: 167.968	Hydrophilic surface: 228.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02448883
NCID-ZINC05208169