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MMsINC code: MMs02795792

Type: Ionized
Formula: C₁₆H₉F₃N₃O₃-

SMILES:

FC(F)(F)c1nc(Nc2cc(O)c(cc2)C(=O)[O-])c2c(n1)cccc2

InChI:

InChI=1/C16H10F3N3O3/c17-16(18,19)15-21-11-4-2-1-3-9(11)13(22-15)20-8-5-6-10(14(24)25)12(23)7-8/h1-7,23H,(H,24,25)(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9506 kcal/mol

Physical Properties
Molecular Weight: 348.26 g/mol	logS: -4.82227	SlogP: 2.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0627634	Sterimol/B1: 2.50757	Sterimol/B2: 3.10955	Sterimol/B3: 3.77926
Sterimol/B4: 7.99368	Sterimol/L: 15.7695

Surface and Volume Properties
Accessible surface: 528.594	Positive charged surface: 208.188	Negative charged surface: 314.697	Volume: 275.75
Hydrophobic surface: 264.532	Hydrophilic surface: 264.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02795791
PUBCHEM-ZINC01292875