MMsINC Database Search


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

MMsINC code: MMs00328107

Type: Ionized
Formula: C₉H₉N₂O₄-

SMILES:

O(C/C(=N\O)/N)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C9H10N2O4/c10-8(11-14)5-15-7-3-1-6(2-4-7)9(12)13/h1-4,14H,5H2,(H2,10,11)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.855 kcal/mol

Physical Properties
Molecular Weight: 209.181 g/mol	logS: -1.75889	SlogP: -0.8247	Reactive groups: 0

Topological Properties
Globularity: 0.0103265	Sterimol/B1: 2.16148	Sterimol/B2: 2.60755	Sterimol/B3: 2.64194
Sterimol/B4: 4.86386	Sterimol/L: 14.5516

Surface and Volume Properties
Accessible surface: 411.47	Positive charged surface: 221.067	Negative charged surface: 190.404	Volume: 181.875
Hydrophobic surface: 180.215	Hydrophilic surface: 231.255

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00328106
ASINEX-ZINC04375327