MMsINC Database Search


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

MMsINC code: MMs00924331

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O1N=C(CC1C(=O)NCc1ncccc1)c1cc(OC)ccc1

InChI:

InChI=1/C17H17N3O3/c1-22-14-7-4-5-12(9-14)15-10-16(23-20-15)17(21)19-11-13-6-2-3-8-18-13/h2-9,16H,10-11H2,1H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3748 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.83373	SlogP: 2.166	Reactive groups: 0

Topological Properties
Globularity: 0.0564156	Sterimol/B1: 2.47652	Sterimol/B2: 3.964	Sterimol/B3: 4.81702
Sterimol/B4: 6.17805	Sterimol/L: 18.1817

Surface and Volume Properties
Accessible surface: 581.229	Positive charged surface: 380.051	Negative charged surface: 201.178	Volume: 296.375
Hydrophobic surface: 463.795	Hydrophilic surface: 117.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.