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MMsINC code: MMs02045503

Type: Ionized
Formula: C₁₃H₁₂N₃O₄-

SMILES:

OCCNC(=O)\C(=C\Nc1ccc(cc1)C(=O)[O-])\C#N

InChI:

InChI=1/C13H13N3O4/c14-7-10(12(18)15-5-6-17)8-16-11-3-1-9(2-4-11)13(19)20/h1-4,8,16-17H,5-6H2,(H,15,18)(H,19,20)/p-1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6891 kcal/mol

Physical Properties
Molecular Weight: 274.256 g/mol	logS: -2.04075	SlogP: -1.02202	Reactive groups: 0

Topological Properties
Globularity: 0.0119685	Sterimol/B1: 2.97505	Sterimol/B2: 3.04648	Sterimol/B3: 4.6518
Sterimol/B4: 4.97744	Sterimol/L: 16.977

Surface and Volume Properties
Accessible surface: 511.222	Positive charged surface: 268.332	Negative charged surface: 242.89	Volume: 250.625
Hydrophobic surface: 274.615	Hydrophilic surface: 236.607

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

MMs02045502
IFLAB-ZINC04342070