MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00137399

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1nc(nc1C)-c1ccc(nc1OCC)-c1ccc(OC)cc1

InChI:

InChI=1/C17H17N3O3/c1-4-22-17-14(16-18-11(2)23-20-16)9-10-15(19-17)12-5-7-13(21-3)8-6-12/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4241 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -5.22047	SlogP: 3.51432	Reactive groups: 0

Topological Properties
Globularity: 0.00862074	Sterimol/B1: 2.3767	Sterimol/B2: 2.43643	Sterimol/B3: 2.51171
Sterimol/B4: 8.95818	Sterimol/L: 18.5957

Surface and Volume Properties
Accessible surface: 578.902	Positive charged surface: 374.906	Negative charged surface: 198.587	Volume: 297.125
Hydrophobic surface: 477.563	Hydrophilic surface: 101.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.