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MMsINC code: MMs03783087

Type: Ionized
Formula: C₁₅H₈N₂O₈-2

SMILES:

O=C([O-])c1cc([N+](=O)[O-])c(cc1)Cc1ccc(cc1[N+](=O)[O-])C(=O
)[O-]

InChI:

InChI=1/C15H10N2O8/c18-14(19)10-3-1-8(12(6-10)16(22)23)5-9-2-4-11(15(20)21)7-13(9)17(24)25/h1-4,6-7H,5H2,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5541 kcal/mol

Physical Properties
Molecular Weight: 344.235 g/mol	logS: -5.22797	SlogP: -0.17923	Reactive groups: 0

Topological Properties
Globularity: 0.210621	Sterimol/B1: 3.3957	Sterimol/B2: 3.42111	Sterimol/B3: 5.54355
Sterimol/B4: 6.33339	Sterimol/L: 15.1233

Surface and Volume Properties
Accessible surface: 522.625	Positive charged surface: 149.141	Negative charged surface: 373.483	Volume: 270.875
Hydrophobic surface: 195.959	Hydrophilic surface: 326.666

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

MMs03783086
PUBCHEM-ZINC06525069