MMsINC Database Search


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MMsINC code: MMs00845292

Type: Ionized
Formula: C₁₀H₉N₂O₄-

SMILES:

O=C([O-])c1ccc(N/C(/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/h1-5,12,14H,(H2,11,13)(H,15,16)/p-1/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3293 kcal/mol

Physical Properties
Molecular Weight: 221.192 g/mol	logS: -1.92561	SlogP: -0.6533	Reactive groups: 1

Topological Properties
Globularity: 0.00492092	Sterimol/B1: 2.12115	Sterimol/B2: 2.42928	Sterimol/B3: 2.45382
Sterimol/B4: 5.33936	Sterimol/L: 14.3175

Surface and Volume Properties
Accessible surface: 412.061	Positive charged surface: 216.705	Negative charged surface: 195.356	Volume: 193
Hydrophobic surface: 174.803	Hydrophilic surface: 237.258

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