MMsINC Database Search


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

MMsINC code: MMs00260612

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O1CCN(CC1)C(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H14N2O3/c17-13(14(18)16-5-7-19-8-6-16)11-9-15-12-4-2-1-3-10(11)12/h1-4,9,15H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.83 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.33775	SlogP: 1.2094	Reactive groups: 0

Topological Properties
Globularity: 0.0312202	Sterimol/B1: 2.51627	Sterimol/B2: 2.92467	Sterimol/B3: 3.1258
Sterimol/B4: 6.03383	Sterimol/L: 14.8805

Surface and Volume Properties
Accessible surface: 462.921	Positive charged surface: 312.695	Negative charged surface: 144.641	Volume: 240.25
Hydrophobic surface: 357.626	Hydrophilic surface: 105.295

Pharmacophoric Properties
Hydrogen bond donors: 1	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.