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MMsINC code: MMs03412611

Type: Neutral
Formula: C₁₀H₆N₂O₅

SMILES:

OC(=O)c1cc2c([n+]([O-])ccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C10H6N2O5/c13-10(14)6-1-2-8-7(5-6)9(12(16)17)3-4-11(8)15/h1-5H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3825 kcal/mol

Physical Properties
Molecular Weight: 234.167 g/mol	logS: -3.06634	SlogP: 1.0796	Reactive groups: 0

Topological Properties
Globularity: 0.00548895	Sterimol/B1: 2.41955	Sterimol/B2: 2.47268	Sterimol/B3: 3.59094
Sterimol/B4: 6.32988	Sterimol/L: 11.8665

Surface and Volume Properties
Accessible surface: 387.599	Positive charged surface: 144.966	Negative charged surface: 237.225	Volume: 186.75
Hydrophobic surface: 179.313	Hydrophilic surface: 208.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03412612
PUBCHEM-ZINC05844314