MMsINC Database Search


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

MMsINC code: MMs00836494

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O1CCN(CC1)c1c2c(nc(c1)C)c(ccc2N)C

InChI:

InChI=1/C15H19N3O/c1-10-3-4-12(16)14-13(9-11(2)17-15(10)14)18-5-7-19-8-6-18/h3-4,9H,5-8,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.65 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -2.38705	SlogP: 2.27044	Reactive groups: 0

Topological Properties
Globularity: 0.106905	Sterimol/B1: 3.57347	Sterimol/B2: 3.58036	Sterimol/B3: 4.96839
Sterimol/B4: 5.99126	Sterimol/L: 12.931

Surface and Volume Properties
Accessible surface: 481.938	Positive charged surface: 363.359	Negative charged surface: 114.359	Volume: 259
Hydrophobic surface: 417.324	Hydrophilic surface: 64.614

Pharmacophoric Properties
Hydrogen bond donors: 1	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.