MMsINC Database Search


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

MMsINC code: MMs02290094

Type: Ionized
Formula: C₁₆H₉F₃N₃O₂-

SMILES:

FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(=O)[O-])cnc2cc1

InChI:

InChI=1/C16H10F3N3O2/c17-16(18,19)10-3-6-12-13(7-10)22-14(8-20-12)21-11-4-1-9(2-5-11)15(23)24/h1-8H,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5798 kcal/mol

Physical Properties
Molecular Weight: 332.261 g/mol	logS: -3.90206	SlogP: 3.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0209794	Sterimol/B1: 2.57002	Sterimol/B2: 3.07739	Sterimol/B3: 4.8909
Sterimol/B4: 5.18372	Sterimol/L: 16.1001

Surface and Volume Properties
Accessible surface: 519.84	Positive charged surface: 220.526	Negative charged surface: 299.314	Volume: 269.625
Hydrophobic surface: 275.718	Hydrophilic surface: 244.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02290093
NCID-ZINC01650384