MMsINC Database Search


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MMsINC code: MMs00845290

Type: Ionized
Formula: C₁₀H₉N₂O₄-

SMILES:

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

InChI:

InChI=1/C10H10N2O4/c11-8(13)5-9(14)12-7-3-1-6(2-4-7)10(15)16/h1-5,13H,11H2,(H,12,14)(H,15,16)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.072 kcal/mol

Physical Properties
Molecular Weight: 221.192 g/mol	logS: -1.74404	SlogP: -0.6533	Reactive groups: 0

Topological Properties
Globularity: 3.99791e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09847	Sterimol/B3: 2.53049
Sterimol/B4: 5.19157	Sterimol/L: 14.9484

Surface and Volume Properties
Accessible surface: 418.017	Positive charged surface: 213.949	Negative charged surface: 204.068	Volume: 194
Hydrophobic surface: 188.096	Hydrophilic surface: 229.921

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:

MMs00845284
CHEMDIV-ZINC00240936