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MMsINC code: MMs00383128

Type: Tautomer
Formula: C₁₅H₁₉N₃O₅

SMILES:

O(C(=O)c1cc(ccc1)\C=N\NC(=O)\C=C(\O)/NCCOC)C

InChI:

InChI=1/C15H19N3O5/c1-22-7-6-16-13(19)9-14(20)18-17-10-11-4-3-5-12(8-11)15(21)23-2/h3-5,8-10,16,19H,6-7H2,1-2H3,(H,18,20)/b13-9+,17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2115 kcal/mol

Physical Properties
Molecular Weight: 321.333 g/mol	logS: -2.29742	SlogP: 0.5587	Reactive groups: 0

Topological Properties
Globularity: 0.00749445	Sterimol/B1: 1.97029	Sterimol/B2: 2.30742	Sterimol/B3: 3.26961
Sterimol/B4: 8.51231	Sterimol/L: 19.5215

Surface and Volume Properties
Accessible surface: 630.577	Positive charged surface: 469.971	Negative charged surface: 160.606	Volume: 301.75
Hydrophobic surface: 455.721	Hydrophilic surface: 174.856

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00383125
ASINEX-ZINC04853751