MMsINC Database Search


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

MMsINC code: MMs01872210

Type: Ionized
Formula: C₁₃H₉N₂O₃-

SMILES:

Oc1ccc(N=Nc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C13H10N2O3/c16-12-7-5-11(6-8-12)15-14-10-3-1-9(2-4-10)13(17)18/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)=46.416 kcal/mol

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

Topological Properties
Globularity: 0.00461729	Sterimol/B1: 2.36853	Sterimol/B2: 2.43314	Sterimol/B3: 2.50511
Sterimol/B4: 4.9817	Sterimol/L: 15.9581

Surface and Volume Properties
Accessible surface: 459.027	Positive charged surface: 211.49	Negative charged surface: 247.538	Volume: 220.875
Hydrophobic surface: 321.651	Hydrophilic surface: 137.376

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:

MMs01872208
IBS-ZINC03896282