MMsINC Database Search


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MMsINC code: MMs01741943

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

o1c(nc(\C=N\c2ccc(OC)cc2)c1OC(=O)C)-c1ccccc1

InChI:

InChI=1/C19H16N2O4/c1-13(22)24-19-17(12-20-15-8-10-16(23-2)11-9-15)21-18(25-19)14-6-4-3-5-7-14/h3-12H,1-2H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7195 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -5.67789	SlogP: 4.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0200646	Sterimol/B1: 2.11613	Sterimol/B2: 2.89982	Sterimol/B3: 3.3253
Sterimol/B4: 10.9455	Sterimol/L: 18.9887

Surface and Volume Properties
Accessible surface: 636.294	Positive charged surface: 399.371	Negative charged surface: 236.922	Volume: 317.75
Hydrophobic surface: 530.783	Hydrophilic surface: 105.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.