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MMsINC code: MMs02179125

Type: Ionized
Formula: C₉H₉N₂O₄-

SMILES:

O=C([O-])CCc1ccc(N)cc1[N+](=O)[O-]

InChI:

InChI=1/C9H10N2O4/c10-7-3-1-6(2-4-9(12)13)8(5-7)11(14)15/h1,3,5H,2,4,10H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4002 kcal/mol

Physical Properties
Molecular Weight: 209.181 g/mol	logS: -2.06923	SlogP: -0.14053	Reactive groups: 0

Topological Properties
Globularity: 0.0810383	Sterimol/B1: 2.44034	Sterimol/B2: 3.07361	Sterimol/B3: 3.33192
Sterimol/B4: 6.09088	Sterimol/L: 12.4583

Surface and Volume Properties
Accessible surface: 395.892	Positive charged surface: 186.769	Negative charged surface: 209.123	Volume: 180.375
Hydrophobic surface: 158.825	Hydrophilic surface: 237.067

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:

MMs02179124
MDPI-ZINC03845786