MMsINC Database Search


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MMsINC code: MMs01976364

Type: Ionized
Formula: C₁₆H₉F₃N₃O₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8818 kcal/mol

Physical Properties
Molecular Weight: 332.261 g/mol	logS: -5.18422	SlogP: 3.0672	Reactive groups: 0

Topological Properties
Globularity: 0.074527	Sterimol/B1: 2.53041	Sterimol/B2: 3.52812	Sterimol/B3: 3.98169
Sterimol/B4: 8.14345	Sterimol/L: 15.3931

Surface and Volume Properties
Accessible surface: 523.767	Positive charged surface: 204.841	Negative charged surface: 313.757	Volume: 269.125
Hydrophobic surface: 283.343	Hydrophilic surface: 240.424

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

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Parent related molecule:

MMs01976363
IFLAB-ZINC00151334