MMsINC Database Search


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

MMsINC code: MMs01740720

Type: Ionized
Formula: C₁₁H₁₁N₂O₄-

SMILES:

O=C([O-])c1ccccc1NC(=O)\C=C(/O)\NC

InChI:

InChI=1/C11H12N2O4/c1-12-9(14)6-10(15)13-8-5-3-2-4-7(8)11(16)17/h2-6,12,14H,1H3,(H,13,15)(H,16,17)/p-1/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.54404 kcal/mol

Physical Properties
Molecular Weight: 235.219 g/mol	logS: -1.81962	SlogP: -0.3926	Reactive groups: 0

Topological Properties
Globularity: 0.00434492	Sterimol/B1: 2.37644	Sterimol/B2: 2.37645	Sterimol/B3: 4.31203
Sterimol/B4: 5.07034	Sterimol/L: 14.9036

Surface and Volume Properties
Accessible surface: 437.533	Positive charged surface: 259.822	Negative charged surface: 177.711	Volume: 210.125
Hydrophobic surface: 279.679	Hydrophilic surface: 157.854

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

MMs01740715
IBS-ZINC00500008