MMsINC Database Search


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

MMsINC code: MMs02551953

Type: Ionized
Formula: C₁₂H₁₂N₃O₄-

SMILES:

O(C)c1cc2c(ncnc2NCC(=O)[O-])cc1OC

InChI:

InChI=1/C12H13N3O4/c1-18-9-3-7-8(4-10(9)19-2)14-6-15-12(7)13-5-11(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4063 kcal/mol

Physical Properties
Molecular Weight: 262.245 g/mol	logS: -2.59919	SlogP: -0.1912	Reactive groups: 0

Topological Properties
Globularity: 0.0164196	Sterimol/B1: 2.38949	Sterimol/B2: 2.39474	Sterimol/B3: 2.41366
Sterimol/B4: 9.13583	Sterimol/L: 15.1292

Surface and Volume Properties
Accessible surface: 474.417	Positive charged surface: 338.069	Negative charged surface: 130.812	Volume: 232.125
Hydrophobic surface: 292.076	Hydrophilic surface: 182.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02551952
OAKWOOD-ZINC04294366