MMsINC Database Search


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

MMsINC code: MMs01079058

Type: Neutral
Formula: C₉H₈N₂O₅

SMILES:

OC(=O)c1cc(NC(=O)C)cc([N+](=O)[O-])c1

InChI:

InChI=1/C9H8N2O5/c1-5(12)10-7-2-6(9(13)14)3-8(4-7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1502 kcal/mol

Physical Properties
Molecular Weight: 224.172 g/mol	logS: -2.35396	SlogP: 1.2514	Reactive groups: 0

Topological Properties
Globularity: 0.0196557	Sterimol/B1: 2.34005	Sterimol/B2: 2.52488	Sterimol/B3: 4.76947
Sterimol/B4: 5.83659	Sterimol/L: 11.6414

Surface and Volume Properties
Accessible surface: 404.795	Positive charged surface: 193.852	Negative charged surface: 210.943	Volume: 181
Hydrophobic surface: 174.859	Hydrophilic surface: 229.936

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01079059
CHEMSTAR-ZINC01706881