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MMsINC code: MMs03480408

Type: Neutral
Formula: C₁₆H₁₁N₃O₅

SMILES:

Oc1[nH]c2c(cc(cc2)C(O)=O)c1N=NC(=O)c1cc(O)ccc1

InChI:

InChI=1/C16H11N3O5/c20-10-3-1-2-8(6-10)14(21)19-18-13-11-7-9(16(23)24)4-5-12(11)17-15(13)22/h1-7,17,20,22H,(H,23,24)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.155 kcal/mol

Physical Properties
Molecular Weight: 325.28 g/mol	logS: -3.45569	SlogP: 3.2014	Reactive groups: 0

Topological Properties
Globularity: 0.00190058	Sterimol/B1: 2.10413	Sterimol/B2: 2.20141	Sterimol/B3: 3.48994
Sterimol/B4: 6.10923	Sterimol/L: 17.3754

Surface and Volume Properties
Accessible surface: 545.761	Positive charged surface: 284.569	Negative charged surface: 255.888	Volume: 278.625
Hydrophobic surface: 291.103	Hydrophilic surface: 254.658

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03480409
PUBCHEM-ZINC05996402