MMsINC Database Search


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

MMsINC code: MMs02799203

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

O=C(Nc1cnc(NC(=O)CC)cc1C)CCC

InChI:

InChI=1/C13H19N3O2/c1-4-6-13(18)15-10-8-14-11(7-9(10)3)16-12(17)5-2/h7-8H,4-6H2,1-3H3,(H,15,18)(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7677 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -1.93613	SlogP: 2.47712	Reactive groups: 0

Topological Properties
Globularity: 0.0175015	Sterimol/B1: 2.592	Sterimol/B2: 2.72756	Sterimol/B3: 2.76069
Sterimol/B4: 7.09088	Sterimol/L: 16.8461

Surface and Volume Properties
Accessible surface: 524.192	Positive charged surface: 383.663	Negative charged surface: 140.529	Volume: 251.875
Hydrophobic surface: 381.883	Hydrophilic surface: 142.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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.