MMsINC Database Search


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

MMsINC code: MMs02308330

Type: Neutral
Formula: C₈H₁₂N₂O₂

SMILES:

O(C(=O)Cn1cc(nc1)C)CC

InChI:

InChI=1/C8H12N2O2/c1-3-12-8(11)5-10-4-7(2)9-6-10/h4,6H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9232 kcal/mol

Physical Properties
Molecular Weight: 168.196 g/mol	logS: -0.93188	SlogP: 1.02102	Reactive groups: 1

Topological Properties
Globularity: 0.0629411	Sterimol/B1: 3.03559	Sterimol/B2: 3.08682	Sterimol/B3: 3.32362
Sterimol/B4: 4.2567	Sterimol/L: 13.5758

Surface and Volume Properties
Accessible surface: 394.366	Positive charged surface: 288.582	Negative charged surface: 105.784	Volume: 168
Hydrophobic surface: 304.004	Hydrophilic surface: 90.362

Pharmacophoric Properties
Hydrogen bond donors: 0	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.