MMsINC Database Search


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MMsINC code: MMs00004327

Type: Ionized
Formula: C₁₃H₈F₃N₂O₂-

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7356 kcal/mol

Physical Properties
Molecular Weight: 281.213 g/mol	logS: -3.34472	SlogP: 2.519	Reactive groups: 0

Topological Properties
Globularity: 0.00775527	Sterimol/B1: 2.56422	Sterimol/B2: 2.58097	Sterimol/B3: 2.58291
Sterimol/B4: 7.07651	Sterimol/L: 13.6586

Surface and Volume Properties
Accessible surface: 454.761	Positive charged surface: 189.167	Negative charged surface: 265.594	Volume: 227
Hydrophobic surface: 259.803	Hydrophilic surface: 194.958

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:

MMs00004326
ACROSORGANICS-ZINC00125031