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MMsINC code: MMs02175833

Type: Ionized
Formula: C₁₂H₉N₂O₃-

SMILES:

O=C([O-])c1c[n+]([O-])ccc1Nc1ccccc1

InChI:

InChI=1/C12H10N2O3/c15-12(16)10-8-14(17)7-6-11(10)13-9-4-2-1-3-5-9/h1-8,13H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8939 kcal/mol

Physical Properties
Molecular Weight: 229.215 g/mol	logS: -2.3102	SlogP: 0.4271	Reactive groups: 0

Topological Properties
Globularity: 0.0257659	Sterimol/B1: 2.5692	Sterimol/B2: 2.59081	Sterimol/B3: 3.94139
Sterimol/B4: 5.19944	Sterimol/L: 13.3793

Surface and Volume Properties
Accessible surface: 422.788	Positive charged surface: 182.447	Negative charged surface: 240.341	Volume: 208.375
Hydrophobic surface: 299.826	Hydrophilic surface: 122.962

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:

MMs02175832
MDPI-ZINC01596461