MMsINC Database Search


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

MMsINC code: MMs00111867

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O=C(NC1CCCCC1)Nc1ncc(cc1)C

InChI:

InChI=1/C13H19N3O/c1-10-7-8-12(14-9-10)16-13(17)15-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.99756 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -2.11292	SlogP: 2.84422	Reactive groups: 0

Topological Properties
Globularity: 0.0397592	Sterimol/B1: 2.59941	Sterimol/B2: 3.06171	Sterimol/B3: 3.47276
Sterimol/B4: 5.02709	Sterimol/L: 15.8634

Surface and Volume Properties
Accessible surface: 483.696	Positive charged surface: 364.388	Negative charged surface: 119.308	Volume: 238.875
Hydrophobic surface: 410.339	Hydrophilic surface: 73.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.