MMsINC Database Search


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MMsINC code: MMs02392966

Type: Ionized
Formula: C₁₂H₁₂N₂O₄-2

SMILES:

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

InChI:

InChI=1/C12H14N2O4/c1-8(2-7-11(15)16)13-14-10-5-3-9(4-6-10)12(17)18/h3-6,14H,2,7H2,1H3,(H,15,16)(H,17,18)/p-2/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9672 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -1.79515	SlogP: -0.632	Reactive groups: 0

Topological Properties
Globularity: 0.032357	Sterimol/B1: 2.27401	Sterimol/B2: 2.80474	Sterimol/B3: 3.08189
Sterimol/B4: 6.85876	Sterimol/L: 14.648

Surface and Volume Properties
Accessible surface: 474.808	Positive charged surface: 230.903	Negative charged surface: 243.905	Volume: 227
Hydrophobic surface: 270.682	Hydrophilic surface: 204.126

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

MMs02392965
NCID-ZINC04683335