MMsINC Database Search


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MMsINC code: MMs00285758

Type: Tautomer
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C(=O)c1ccc(cc1)\C=N\NC(=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/h2-11,13,20,23H,12H2,1H3,(H,22,24)/b17-11-,21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.496 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -3.92268	SlogP: 2.3789	Reactive groups: 0

Topological Properties
Globularity: 0.0147179	Sterimol/B1: 2.56662	Sterimol/B2: 3.61691	Sterimol/B3: 3.61846
Sterimol/B4: 6.25154	Sterimol/L: 23.4556

Surface and Volume Properties
Accessible surface: 672.061	Positive charged surface: 430.739	Negative charged surface: 241.322	Volume: 337.375
Hydrophobic surface: 501.046	Hydrophilic surface: 171.015

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