MMsINC Database Search


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MMsINC code: MMs00025848

Type: Ionized
Formula: C₆H₃N₂O₅-

SMILES:

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

InChI:

InChI=1/C6H4N2O5/c9-6(10)4-1-2-7(11)3-5(4)8(12)13/h1-3H,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4337 kcal/mol

Physical Properties
Molecular Weight: 183.099 g/mol	logS: -1.48011	SlogP: -1.4083	Reactive groups: 0

Topological Properties
Globularity: 0.0513871	Sterimol/B1: 2.63115	Sterimol/B2: 2.88072	Sterimol/B3: 3.02177
Sterimol/B4: 5.62884	Sterimol/L: 9.5801

Surface and Volume Properties
Accessible surface: 320.285	Positive charged surface: 79.5606	Negative charged surface: 240.724	Volume: 135.5
Hydrophobic surface: 123.062	Hydrophilic surface: 197.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00025847
ALFAAESAR-ZINC05240496