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MMsINC code: MMs00066446

Type: Ionized
Formula: C₂₀H₁₀N₂O₄-2

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/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)=93.2513 kcal/mol

Physical Properties
Molecular Weight: 342.31 g/mol	logS: -5.38564	SlogP: 1.177	Reactive groups: 0

Topological Properties
Globularity: 0.00392588	Sterimol/B1: 2.53099	Sterimol/B2: 2.61822	Sterimol/B3: 5.03401
Sterimol/B4: 6.30349	Sterimol/L: 16.5048

Surface and Volume Properties
Accessible surface: 543.108	Positive charged surface: 232.74	Negative charged surface: 301.446	Volume: 298.875
Hydrophobic surface: 341.918	Hydrophilic surface: 201.19

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:

MMs00066445
ASINEX-ZINC00057310