MMsINC Database Search


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

MMsINC code: MMs00137358

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1nc(nc1CC)-c1ccc(nc1OC)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.027 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -5.09503	SlogP: 3.37817	Reactive groups: 0

Topological Properties
Globularity: 0.0139914	Sterimol/B1: 2.05561	Sterimol/B2: 2.25453	Sterimol/B3: 3.45677
Sterimol/B4: 7.41588	Sterimol/L: 19.3091

Surface and Volume Properties
Accessible surface: 579.152	Positive charged surface: 399.521	Negative charged surface: 173.373	Volume: 297.5
Hydrophobic surface: 480.201	Hydrophilic surface: 98.951

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.