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MMsINC code: MMs00024394

Type: Ionized
Formula: C₈H₅N₂O₅-

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5056 kcal/mol

Physical Properties
Molecular Weight: 209.137 g/mol	logS: -2.63349	SlogP: -0.7168	Reactive groups: 0

Topological Properties
Globularity: 1.10628e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09722	Sterimol/B3: 2.6339
Sterimol/B4: 4.88779	Sterimol/L: 13.3329

Surface and Volume Properties
Accessible surface: 370.009	Positive charged surface: 133.207	Negative charged surface: 236.803	Volume: 165.25
Hydrophobic surface: 144.144	Hydrophilic surface: 225.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00024393
ALFAAESAR-ZINC03875722