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MMsINC code: MMs02411872

Type: Tautomer
Formula: C₁₁H₁₁N₃O₄

SMILES:

OC(=O)C(NC(=O)c1ccccc1C(=O)N)C=N

InChI:

InChI=1/C11H11N3O4/c12-5-8(11(17)18)14-10(16)7-4-2-1-3-6(7)9(13)15/h1-5,8,12H,(H2,13,15)(H,14,16)(H,17,18)/b12-5+/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1197 kcal/mol

Physical Properties
Molecular Weight: 249.226 g/mol	logS: -2.01228	SlogP: -0.38193	Reactive groups: 0

Topological Properties
Globularity: 0.102982	Sterimol/B1: 3.13873	Sterimol/B2: 3.27967	Sterimol/B3: 3.94681
Sterimol/B4: 6.46546	Sterimol/L: 12.7861

Surface and Volume Properties
Accessible surface: 451.111	Positive charged surface: 275.732	Negative charged surface: 175.379	Volume: 216.5
Hydrophobic surface: 179.946	Hydrophilic surface: 271.165

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02411871
NCID-ZINC04879421