MMsINC Database Search


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

MMsINC code: MMs00433612

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(CCC)c1ccc(cc1)C1(NC(=O)NC1=O)C

InChI:

InChI=1/C13H16N2O3/c1-3-8-18-10-6-4-9(5-7-10)13(2)11(16)14-12(17)15-13/h4-7H,3,8H2,1-2H3,(H2,14,15,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4748 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.81495	SlogP: 1.8415	Reactive groups: 0

Topological Properties
Globularity: 0.075752	Sterimol/B1: 3.53317	Sterimol/B2: 3.97414	Sterimol/B3: 4.00137
Sterimol/B4: 5.02882	Sterimol/L: 15.22

Surface and Volume Properties
Accessible surface: 474.808	Positive charged surface: 295.803	Negative charged surface: 179.004	Volume: 237.125
Hydrophobic surface: 290.535	Hydrophilic surface: 184.273

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