MMsINC Database Search


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

MMsINC code: MMs00265742

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)NC(C)C)-c1ccccc1C

InChI:

InChI=1/C15H19N3O2/c1-10(2)16-13(19)8-9-14-17-15(18-20-14)12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4239 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -4.40159	SlogP: 2.50219	Reactive groups: 0

Topological Properties
Globularity: 0.0350099	Sterimol/B1: 2.08725	Sterimol/B2: 2.73471	Sterimol/B3: 4.19284
Sterimol/B4: 6.67673	Sterimol/L: 17.5734

Surface and Volume Properties
Accessible surface: 547.77	Positive charged surface: 352.829	Negative charged surface: 194.941	Volume: 272.75
Hydrophobic surface: 431.273	Hydrophilic surface: 116.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.