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MMsINC code: MMs03372332

Type: Ionized
Formula: C₁₆H₉N₃O₅-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8822 kcal/mol

Physical Properties
Molecular Weight: 323.264 g/mol	logS: -4.16375	SlogP: -0.194	Reactive groups: 0

Topological Properties
Globularity: 0.031471	Sterimol/B1: 2.91292	Sterimol/B2: 3.25618	Sterimol/B3: 4.91619
Sterimol/B4: 5.52019	Sterimol/L: 15.6034

Surface and Volume Properties
Accessible surface: 504.078	Positive charged surface: 241.937	Negative charged surface: 256.444	Volume: 268.5
Hydrophobic surface: 255.887	Hydrophilic surface: 248.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 4	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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Parent related molecule:

MMs03372331
PUBCHEM-ZINC05757121