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MMsINC code: MMs00383126

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)=63.7918 kcal/mol

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

Topological Properties
Globularity: 0.00628879	Sterimol/B1: 2.19685	Sterimol/B2: 2.39229	Sterimol/B3: 3.43284
Sterimol/B4: 6.31398	Sterimol/L: 22.9141

Surface and Volume Properties
Accessible surface: 629.116	Positive charged surface: 467.929	Negative charged surface: 161.187	Volume: 303.75
Hydrophobic surface: 454.195	Hydrophilic surface: 174.921

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

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Parent related molecule:

MMs00383125
ASINEX-ZINC04853751