MMsINC Database Search


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

MMsINC code: MMs02358004

Type: Ionized
Formula: C₁₂H₉N₂O₃-

SMILES:

O=C([O-])c1c2c(nc(\C=N\O)c1C)cccc2

InChI:

InChI=1/C12H10N2O3/c1-7-10(6-13-17)14-9-5-3-2-4-8(9)11(7)12(15)16/h2-6,17H,1H3,(H,15,16)/p-1/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5726 kcal/mol

Physical Properties
Molecular Weight: 229.215 g/mol	logS: -2.33799	SlogP: 0.71482	Reactive groups: 0

Topological Properties
Globularity: 0.0214543	Sterimol/B1: 2.76411	Sterimol/B2: 2.9781	Sterimol/B3: 3.14963
Sterimol/B4: 6.62613	Sterimol/L: 12.4322

Surface and Volume Properties
Accessible surface: 422.412	Positive charged surface: 204.291	Negative charged surface: 212.271	Volume: 206.375
Hydrophobic surface: 229.902	Hydrophilic surface: 192.51

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:

MMs02358003
NCID-ZINC01736604