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MMsINC code: MMs02795869

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1OC)CCNc1ncnc2c1c(ccc2)C(O)=O

InChI:

InChI=1/C19H19N3O4/c1-25-15-7-6-12(10-16(15)26-2)8-9-20-18-17-13(19(23)24)4-3-5-14(17)21-11-22-18/h3-7,10-11H,8-9H2,1-2H3,(H,23,24)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.663 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.14167	SlogP: 2.99977	Reactive groups: 0

Topological Properties
Globularity: 0.110382	Sterimol/B1: 2.5132	Sterimol/B2: 3.84598	Sterimol/B3: 5.79772
Sterimol/B4: 6.67253	Sterimol/L: 18.3971

Surface and Volume Properties
Accessible surface: 609.075	Positive charged surface: 426.773	Negative charged surface: 176.909	Volume: 327.25
Hydrophobic surface: 445.437	Hydrophilic surface: 163.638

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02795870
PUBCHEM-ZINC01292950