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MMsINC code: MMs03451745

Type: Ionized
Formula: C₁₅H₁₄N₃O₃-

SMILES:

OCCNc1ccc(N=Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C15H15N3O3/c19-10-9-16-11-5-7-12(8-6-11)17-18-14-4-2-1-3-13(14)15(20)21/h1-8,16,19H,9-10H2,(H,20,21)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1754 kcal/mol

Physical Properties
Molecular Weight: 284.295 g/mol	logS: -3.10145	SlogP: 1.8697	Reactive groups: 0

Topological Properties
Globularity: 0.0119118	Sterimol/B1: 2.88197	Sterimol/B2: 2.92746	Sterimol/B3: 3.7995
Sterimol/B4: 5.57677	Sterimol/L: 17.361

Surface and Volume Properties
Accessible surface: 530.83	Positive charged surface: 294.191	Negative charged surface: 236.639	Volume: 270.375
Hydrophobic surface: 393.932	Hydrophilic surface: 136.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03451744
PUBCHEM-ZINC05933876