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MMsINC code: MMs00488210

Type: Neutral
Formula: C₁₂H₈N₂O₄

SMILES:

OC(=O)c1cccnc1-c1ncccc1C(O)=O

InChI:

InChI=1/C12H8N2O4/c15-11(16)7-3-1-5-13-9(7)10-8(12(17)18)4-2-6-14-10/h1-6H,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5552 kcal/mol

Physical Properties
Molecular Weight: 244.206 g/mol	logS: -1.17138	SlogP: 1.54	Reactive groups: 0

Topological Properties
Globularity: 0.299661	Sterimol/B1: 2.96463	Sterimol/B2: 3.82773	Sterimol/B3: 4.54416
Sterimol/B4: 4.78389	Sterimol/L: 11.9725

Surface and Volume Properties
Accessible surface: 416.441	Positive charged surface: 268.891	Negative charged surface: 147.55	Volume: 208.125
Hydrophobic surface: 239.353	Hydrophilic surface: 177.088

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00488211
CHEMBLOCK-ZINC00047217