MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03925210

Type: Ionized
Formula: C₁₃H₉N₂O₃-

SMILES:

Oc1ccc(N=Nc2ccccc2)cc1C(=O)[O-]

InChI:

InChI=1/C13H10N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)/p-1/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6044 kcal/mol

Physical Properties
Molecular Weight: 241.226 g/mol	logS: -3.14558	SlogP: 2.1711	Reactive groups: 0

Topological Properties
Globularity: 0.27978	Sterimol/B1: 2.41367	Sterimol/B2: 3.45067	Sterimol/B3: 5.32112
Sterimol/B4: 5.62476	Sterimol/L: 10.8726

Surface and Volume Properties
Accessible surface: 426.461	Positive charged surface: 198.076	Negative charged surface: 228.385	Volume: 217.125
Hydrophobic surface: 311.709	Hydrophilic surface: 114.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03925209
SIAL-ZINC04787427