MMsINC Database Search


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MMsINC code: MMs02126651

Type: Ionized
Formula: C₉H₇N₂O₄-

SMILES:

O=C([O-])c1ccccc1N\C=C\[N+](=O)[O-]

InChI:

InChI=1/C9H8N2O4/c12-9(13)7-3-1-2-4-8(7)10-5-6-11(14)15/h1-6,10H,(H,12,13)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1159 kcal/mol

Physical Properties
Molecular Weight: 207.165 g/mol	logS: -2.21122	SlogP: 0.2099	Reactive groups: 1

Topological Properties
Globularity: 2.49129e-08	Sterimol/B1: 2.09708	Sterimol/B2: 2.09793	Sterimol/B3: 3.47969
Sterimol/B4: 5.91547	Sterimol/L: 13.009

Surface and Volume Properties
Accessible surface: 388.654	Positive charged surface: 154.949	Negative charged surface: 233.705	Volume: 176.75
Hydrophobic surface: 216.738	Hydrophilic surface: 171.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02126650
MAYBRIDGE-ZINC00052941