MMsINC Database Search


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

MMsINC code: MMs02473191

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

OCC1N(CCC1)C(=O)c1cc(N)ccc1NC

InChI:

InChI=1/C13H19N3O2/c1-15-12-5-4-9(14)7-11(12)13(18)16-6-2-3-10(16)8-17/h4-5,7,10,15,17H,2-3,6,8,14H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5368 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -1.2922	SlogP: 0.9074	Reactive groups: 0

Topological Properties
Globularity: 0.138507	Sterimol/B1: 2.54877	Sterimol/B2: 3.73796	Sterimol/B3: 4.51094
Sterimol/B4: 8.16544	Sterimol/L: 11.6268

Surface and Volume Properties
Accessible surface: 478.64	Positive charged surface: 383.244	Negative charged surface: 95.3962	Volume: 246.375
Hydrophobic surface: 341.918	Hydrophilic surface: 136.722

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.