MMsINC Database Search


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

MMsINC code: MMs00881892

Type: Neutral
Formula: C₁₀H₁₆N₂O₂

SMILES:

o1nc(cc1C(C)C)C(=O)NCCC

InChI:

InChI=1/C10H16N2O2/c1-4-5-11-10(13)8-6-9(7(2)3)14-12-8/h6-7H,4-5H2,1-3H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7054 kcal/mol

Physical Properties
Molecular Weight: 196.25 g/mol	logS: -1.57619	SlogP: 1.9378	Reactive groups: 0

Topological Properties
Globularity: 0.0476807	Sterimol/B1: 2.79049	Sterimol/B2: 3.62431	Sterimol/B3: 3.62496
Sterimol/B4: 3.88971	Sterimol/L: 15.2596

Surface and Volume Properties
Accessible surface: 444.984	Positive charged surface: 297.088	Negative charged surface: 147.896	Volume: 202.875
Hydrophobic surface: 298.186	Hydrophilic surface: 146.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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.