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MMsINC code: MMs00488211

Type: Ionized
Formula: C₁₂H₆N₂O₄-2

SMILES:

O=C([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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9553 kcal/mol

Physical Properties
Molecular Weight: 242.19 g/mol	logS: -1.69228	SlogP: -1.1294	Reactive groups: 0

Topological Properties
Globularity: 0.127467	Sterimol/B1: 2.58084	Sterimol/B2: 4.1664	Sterimol/B3: 4.37845
Sterimol/B4: 5.53319	Sterimol/L: 11.9569

Surface and Volume Properties
Accessible surface: 409.359	Positive charged surface: 198.517	Negative charged surface: 210.842	Volume: 204.75
Hydrophobic surface: 239.753	Hydrophilic surface: 169.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00488210
CHEMBLOCK-ZINC00047217