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MMsINC code: MMs02729904

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)N\N=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C21H16N2O4/c24-16-10-9-13(11-17(16)25)12-22-23-21(26)20-14-5-1-3-7-18(14)27-19-8-4-2-6-15(19)20/h1-12,20,24-25H,(H,23,26)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.921 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -5.06713	SlogP: 3.4857	Reactive groups: 0

Topological Properties
Globularity: 0.0586822	Sterimol/B1: 2.40083	Sterimol/B2: 2.71263	Sterimol/B3: 4.47656
Sterimol/B4: 9.41171	Sterimol/L: 16.7737

Surface and Volume Properties
Accessible surface: 620.718	Positive charged surface: 355.443	Negative charged surface: 265.276	Volume: 331.75
Hydrophobic surface: 466.671	Hydrophilic surface: 154.047

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02729905
PUBCHEM-ZINC00695361