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MMsINC code: MMs00082148

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C(=O)C(C)(C)C)c1cc(Nc2ncnc3c2cccc3)ccc1

InChI:

InChI=1/C19H19N3O2/c1-19(2,3)18(23)24-14-8-6-7-13(11-14)22-17-15-9-4-5-10-16(15)20-12-21-17/h4-12H,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3797 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.02483	SlogP: 4.3249	Reactive groups: 0

Topological Properties
Globularity: 0.0740488	Sterimol/B1: 2.08399	Sterimol/B2: 3.02941	Sterimol/B3: 5.73505
Sterimol/B4: 7.60556	Sterimol/L: 16.4812

Surface and Volume Properties
Accessible surface: 586.642	Positive charged surface: 365.617	Negative charged surface: 215.901	Volume: 315.5
Hydrophobic surface: 441.831	Hydrophilic surface: 144.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.