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MMsINC code: MMs00336435

Type: Tautomer
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(CC)c1ccc(cc1)/C(/O)=C\1/C(NC(=O)C/1=O)c1cccnc1

InChI:

InChI=1/C18H16N2O4/c1-2-24-13-7-5-11(6-8-13)16(21)14-15(20-18(23)17(14)22)12-4-3-9-19-10-12/h3-10,15,21H,2H2,1H3,(H,20,23)/b16-14-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9333 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.08804	SlogP: 2.2851	Reactive groups: 1

Topological Properties
Globularity: 0.121163	Sterimol/B1: 3.59514	Sterimol/B2: 4.15512	Sterimol/B3: 4.532
Sterimol/B4: 5.64708	Sterimol/L: 15.8953

Surface and Volume Properties
Accessible surface: 525.022	Positive charged surface: 336.368	Negative charged surface: 188.654	Volume: 298.5
Hydrophobic surface: 328.968	Hydrophilic surface: 196.054

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs00336434
ASINEX-ZINC04450885