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MMsINC code: MMs03372331

Type: Neutral
Formula: C₁₆H₁₁N₃O₅

SMILES:

Oc1ccc(Nc2ncnc3c2c(ccc3)C(O)=O)cc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5066 kcal/mol

Physical Properties
Molecular Weight: 325.28 g/mol	logS: -3.64285	SlogP: 2.4754	Reactive groups: 0

Topological Properties
Globularity: 0.026629	Sterimol/B1: 2.85766	Sterimol/B2: 3.30255	Sterimol/B3: 4.47751
Sterimol/B4: 5.73763	Sterimol/L: 15.2704

Surface and Volume Properties
Accessible surface: 512.001	Positive charged surface: 294.013	Negative charged surface: 212.581	Volume: 270.75
Hydrophobic surface: 240.453	Hydrophilic surface: 271.548

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03372332
PUBCHEM-ZINC05757121