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MMsINC code: MMs01819216

Type: Tautomer
Formula: C₁₉H₁₉N₅O₃

SMILES:

O(C)c1ccc(cc1COc1ccc(NC(=O)C)cc1)\C=N/n1ncnc1

InChI:

InChI=1/C19H19N5O3/c1-14(25)23-17-4-6-18(7-5-17)27-11-16-9-15(3-8-19(16)26-2)10-21-24-13-20-12-22-24/h3-10,12-13H,11H2,1-2H3,(H,23,25)/b21-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.766 kcal/mol

Physical Properties
Molecular Weight: 365.393 g/mol	logS: -3.96264	SlogP: 2.9727	Reactive groups: 0

Topological Properties
Globularity: 0.0212461	Sterimol/B1: 3.32796	Sterimol/B2: 3.49548	Sterimol/B3: 4.39936
Sterimol/B4: 6.67237	Sterimol/L: 19.7728

Surface and Volume Properties
Accessible surface: 637.966	Positive charged surface: 439.156	Negative charged surface: 198.811	Volume: 344.625
Hydrophobic surface: 474.536	Hydrophilic surface: 163.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01819215
IBS-ZINC02267337