MMsINC Database Search


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

MMsINC code: MMs03950167

Type: Neutral
Formula: C₈H₁₂N₂O₂

SMILES:

O(C(=O)Cc1nc([nH]c1)C)CC

InChI:

InChI=1/C8H12N2O2/c1-3-12-8(11)4-7-5-9-6(2)10-7/h5H,3-4H2,1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2204 kcal/mol

Physical Properties
Molecular Weight: 168.196 g/mol	logS: -0.90472	SlogP: 0.82369	Reactive groups: 1

Topological Properties
Globularity: 0.0425629	Sterimol/B1: 2.89822	Sterimol/B2: 3.20534	Sterimol/B3: 3.62247
Sterimol/B4: 4.4026	Sterimol/L: 13.1081

Surface and Volume Properties
Accessible surface: 396.447	Positive charged surface: 285.451	Negative charged surface: 110.996	Volume: 167.25
Hydrophobic surface: 275.47	Hydrophilic surface: 120.977

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.