MMsINC Database Search


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

MMsINC code: MMs03944286

Type: Neutral
Formula: C₁₂H₈N₂O₄

SMILES:

OC(=O)c1ccc(cc1)-c1ncc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H8N2O4/c15-12(16)9-3-1-8(2-4-9)11-6-5-10(7-13-11)14(17)18/h1-7H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8598 kcal/mol

Physical Properties
Molecular Weight: 244.206 g/mol	logS: -3.28155	SlogP: 2.355	Reactive groups: 0

Topological Properties
Globularity: 1.54742e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09853	Sterimol/B3: 2.46757
Sterimol/B4: 4.92384	Sterimol/L: 15.3461

Surface and Volume Properties
Accessible surface: 428.989	Positive charged surface: 200.273	Negative charged surface: 223.181	Volume: 208.25
Hydrophobic surface: 238.671	Hydrophilic surface: 190.318

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03944287
SYNCHEM-ZINC02563830