MMsINC Database Search


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MMsINC code: MMs00854209

Type: Ionized
Formula: C₁₂H₁₃N₂O₄-

SMILES:

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

InChI:

InChI=1/C12H14N2O4/c1-2-13-10(15)7-11(16)14-9-6-4-3-5-8(9)12(17)18/h3-7,13,15H,2H2,1H3,(H,14,16)(H,17,18)/p-1/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.31791 kcal/mol

Physical Properties
Molecular Weight: 249.246 g/mol	logS: -2.14683	SlogP: -0.0025	Reactive groups: 0

Topological Properties
Globularity: 0.00631612	Sterimol/B1: 2.37219	Sterimol/B2: 2.37736	Sterimol/B3: 4.57753
Sterimol/B4: 4.76713	Sterimol/L: 16.2962

Surface and Volume Properties
Accessible surface: 471.256	Positive charged surface: 271.426	Negative charged surface: 199.83	Volume: 230
Hydrophobic surface: 291.185	Hydrophilic surface: 180.071

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:

MMs00854204
CHEMDIV-ZINC00500128