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MMsINC code: MMs00024244

Type: Ionized
Formula: C₂₀H₁₀N₂O₄-2

SMILES:

O=C([O-])c1c2c(ncc1-c1cnc3c(cccc3)c1C(=O)[O-])cccc2

InChI:

InChI=1/C20H12N2O4/c23-19(24)17-11-5-1-3-7-15(11)21-9-13(17)14-10-22-16-8-4-2-6-12(16)18(14)20(25)26/h1-10H,(H,23,24)(H,25,26)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.313 kcal/mol

Physical Properties
Molecular Weight: 342.31 g/mol	logS: -5.44804	SlogP: 1.177	Reactive groups: 0

Topological Properties
Globularity: 0.0626575	Sterimol/B1: 3.30389	Sterimol/B2: 3.8199	Sterimol/B3: 4.07381
Sterimol/B4: 5.45053	Sterimol/L: 16.5744

Surface and Volume Properties
Accessible surface: 535.225	Positive charged surface: 235.635	Negative charged surface: 288.479	Volume: 304.875
Hydrophobic surface: 360.524	Hydrophilic surface: 174.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs00024243
ALFAAESAR-ZINC03079892