MMsINC Database Search


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MMsINC code: MMs02287355

Type: Ionized
Formula: C₁₆H₉F₃N₃O₂-

SMILES:

FC(F)(F)c1cc2ncc(nc2cc1)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H10F3N3O2/c17-16(18,19)10-3-6-12-13(7-10)20-8-14(22-12)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)=90.5893 kcal/mol

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

Topological Properties
Globularity: 0.0151878	Sterimol/B1: 2.29278	Sterimol/B2: 2.885	Sterimol/B3: 4.37203
Sterimol/B4: 5.20303	Sterimol/L: 17.1291

Surface and Volume Properties
Accessible surface: 523.733	Positive charged surface: 221.075	Negative charged surface: 302.658	Volume: 269.375
Hydrophobic surface: 277.615	Hydrophilic surface: 246.118

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:

MMs02287354
NCID-ZINC01646713