MMsINC Database Search


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

MMsINC code: MMs02420092

Type: Ionized
Formula: C₁₃H₉N₂O₃-

SMILES:

Oc1cc(C(=O)[O-])c(N=Nc2ccccc2)cc1

InChI:

InChI=1/C13H10N2O3/c16-10-6-7-12(11(8-10)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)=45.2145 kcal/mol

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

Topological Properties
Globularity: 0.00892	Sterimol/B1: 2.53949	Sterimol/B2: 2.75011	Sterimol/B3: 4.27782
Sterimol/B4: 4.7494	Sterimol/L: 14.587

Surface and Volume Properties
Accessible surface: 436.239	Positive charged surface: 204.079	Negative charged surface: 232.16	Volume: 220.875
Hydrophobic surface: 316.858	Hydrophilic surface: 119.381

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:

MMs02420091
NCID-ZINC04963453