MMsINC Database Search


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MMsINC code: MMs01976363

Type: Neutral
Formula: C₁₆H₁₀F₃N₃O₂

SMILES:

FC(F)(F)c1nc(Nc2cc(ccc2)C(O)=O)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2286 kcal/mol

Physical Properties
Molecular Weight: 333.269 g/mol	logS: -4.92377	SlogP: 4.4019	Reactive groups: 0

Topological Properties
Globularity: 0.0339987	Sterimol/B1: 2.53725	Sterimol/B2: 2.86223	Sterimol/B3: 3.34106
Sterimol/B4: 8.10722	Sterimol/L: 15.61

Surface and Volume Properties
Accessible surface: 520.894	Positive charged surface: 235.448	Negative charged surface: 280.039	Volume: 269.875
Hydrophobic surface: 276.612	Hydrophilic surface: 244.282

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01976364
IFLAB-ZINC00151334