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MMsINC code: MMs03410160

Type: Ionized
Formula: C₁₈H₁₀N₂O₅-2

SMILES:

Oc1ccc2c(ccc(c2)C(=O)[O-])c1N=Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H12N2O5/c21-15-8-4-11-9-12(18(24)25)3-7-14(11)16(15)20-19-13-5-1-10(2-6-13)17(22)23/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)=76.7364 kcal/mol

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

Topological Properties
Globularity: 0.00983811	Sterimol/B1: 2.24099	Sterimol/B2: 2.99729	Sterimol/B3: 4.84045
Sterimol/B4: 6.41595	Sterimol/L: 17.1988

Surface and Volume Properties
Accessible surface: 542.932	Positive charged surface: 208.954	Negative charged surface: 323.714	Volume: 291.375
Hydrophobic surface: 332.144	Hydrophilic surface: 210.788

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

search links for this molecule:

Parent related molecule:

MMs03410159
PUBCHEM-ZINC05839915