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MMsINC code: MMs03372333

Type: Neutral
Formula: C₁₆H₁₁N₃O₅

SMILES:

Oc1cc(Nc2ncnc3c2c(ccc3)C(O)=O)ccc1C(O)=O

InChI:

InChI=1/C16H11N3O5/c20-12-6-8(4-5-9(12)15(21)22)19-14-13-10(16(23)24)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)=98.7632 kcal/mol

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

Topological Properties
Globularity: 0.0178285	Sterimol/B1: 2.8004	Sterimol/B2: 3.04804	Sterimol/B3: 5.14704
Sterimol/B4: 5.14761	Sterimol/L: 15.892

Surface and Volume Properties
Accessible surface: 512.657	Positive charged surface: 293.164	Negative charged surface: 214.214	Volume: 270.875
Hydrophobic surface: 241.604	Hydrophilic surface: 271.053

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

MMs03372334
PUBCHEM-ZINC05757122