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MMsINC code: MMs03322275

Type: Ionized
Formula: C₁₈H₁₀N₂O₅-2

SMILES:

Oc1c2c(cccc2)c(N=Nc2cc(C(=O)[O-])c(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C18H12N2O5/c21-16-8-7-15(11-3-1-2-4-12(11)16)20-19-10-5-6-13(17(22)23)14(9-10)18(24)25/h1-9,21H,(H,22,23)(H,24,25)/p-2/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8066 kcal/mol

Physical Properties
Molecular Weight: 334.287 g/mol	logS: -5.25331	SlogP: 1.6878	Reactive groups: 0

Topological Properties
Globularity: 0.0160251	Sterimol/B1: 2.54892	Sterimol/B2: 3.09266	Sterimol/B3: 3.2516
Sterimol/B4: 7.60547	Sterimol/L: 15.896

Surface and Volume Properties
Accessible surface: 547.616	Positive charged surface: 211.202	Negative charged surface: 326.336	Volume: 291
Hydrophobic surface: 345.602	Hydrophilic surface: 202.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03322274
PUBCHEM-ZINC05604883