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MMsINC code: MMs00434247

Type: Neutral
Formula: C₁₇H₁₂N₂O₅

SMILES:

O1c2c(ccc(O)c2N=Nc2ccc(cc2)C(O)=O)C(=CC1=O)C

InChI:

InChI=1/C17H12N2O5/c1-9-8-14(21)24-16-12(9)6-7-13(20)15(16)19-18-11-4-2-10(3-5-11)17(22)23/h2-8,20H,1H3,(H,22,23)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.347 kcal/mol

Physical Properties
Molecular Weight: 324.292 g/mol	logS: -4.60165	SlogP: 3.8281	Reactive groups: 0

Topological Properties
Globularity: 0.00336411	Sterimol/B1: 2.36275	Sterimol/B2: 2.387	Sterimol/B3: 5.065
Sterimol/B4: 5.37574	Sterimol/L: 17.271

Surface and Volume Properties
Accessible surface: 543.149	Positive charged surface: 292.877	Negative charged surface: 250.272	Volume: 284.375
Hydrophobic surface: 351.677	Hydrophilic surface: 191.472

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00434248
ASINEX-ZINC05006746