MMsINC Database Search


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

MMsINC code: MMs01157530

Type: Neutral
Formula: C₁₂H₉N₃O₄

SMILES:

o1cc(cc1)\C=N\NC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H9N3O4/c16-12(14-13-7-9-5-6-19-8-9)10-1-3-11(4-2-10)15(17)18/h1-8H,(H,14,16)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3931 kcal/mol

Physical Properties
Molecular Weight: 259.221 g/mol	logS: -3.92703	SlogP: 1.9517	Reactive groups: 0

Topological Properties
Globularity: 2.92925e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10327	Sterimol/B3: 2.53384
Sterimol/B4: 5.229	Sterimol/L: 17.6227

Surface and Volume Properties
Accessible surface: 474.307	Positive charged surface: 193.768	Negative charged surface: 280.538	Volume: 223.125
Hydrophobic surface: 302.904	Hydrophilic surface: 171.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.