MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00285756

Type: Tautomer
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C(=O)c1ccc(cc1)\C=N\N/C(/O)=C\C(=O)NCc1ccccc1)C

InChI:

InChI=1/C19H19N3O4/c1-26-19(25)16-9-7-15(8-10-16)13-21-22-18(24)11-17(23)20-12-14-5-3-2-4-6-14/h2-11,13,22,24H,12H2,1H3,(H,20,23)/b18-11+,21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5066 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -3.74111	SlogP: 2.3789	Reactive groups: 0

Topological Properties
Globularity: 0.0157994	Sterimol/B1: 3.669	Sterimol/B2: 3.69373	Sterimol/B3: 4.4183
Sterimol/B4: 4.74758	Sterimol/L: 23.403

Surface and Volume Properties
Accessible surface: 670.615	Positive charged surface: 431.687	Negative charged surface: 238.928	Volume: 338.75
Hydrophobic surface: 504.801	Hydrophilic surface: 165.814

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00285755
ASINEX-ZINC03093596