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MMsINC code: MMs02566247

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)=38.6466 kcal/mol

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

Topological Properties
Globularity: 0.0144819	Sterimol/B1: 2.68767	Sterimol/B2: 2.98225	Sterimol/B3: 3.00406
Sterimol/B4: 7.30024	Sterimol/L: 16.2193

Surface and Volume Properties
Accessible surface: 504.903	Positive charged surface: 268.292	Negative charged surface: 236.612	Volume: 248.375
Hydrophobic surface: 273.162	Hydrophilic surface: 231.741

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:

MMs02566246
OTAVA-ZINC01913436