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MMsINC code: MMs02354697

Type: Ionized
Formula: C₈H₄N₂O₅-2

SMILES:

O=C([O-])c1cccnc1NC(=O)C(=O)[O-]

InChI:

InChI=1/C8H6N2O5/c11-6(8(14)15)10-5-4(7(12)13)2-1-3-9-5/h1-3H,(H,12,13)(H,14,15)(H,9,10,11)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3354 kcal/mol

Physical Properties
Molecular Weight: 208.129 g/mol	logS: -1.12623	SlogP: -2.8665	Reactive groups: 0

Topological Properties
Globularity: 2.25565e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09804	Sterimol/B3: 3.49243
Sterimol/B4: 5.81694	Sterimol/L: 11.8728

Surface and Volume Properties
Accessible surface: 360.196	Positive charged surface: 160.231	Negative charged surface: 199.965	Volume: 161.875
Hydrophobic surface: 126.4	Hydrophilic surface: 233.796

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02354696
NCID-ZINC01731908