MMsINC Database Search


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

MMsINC code: MMs00107550

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)Nc1cccnc1

InChI:

InChI=1/C16H16N2O3/c1-20-14-7-5-12(10-15(14)21-2)6-8-16(19)18-13-4-3-9-17-11-13/h3-11H,1-2H3,(H,18,19)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.777 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.70331	SlogP: 2.7507	Reactive groups: 0

Topological Properties
Globularity: 0.0106661	Sterimol/B1: 2.00343	Sterimol/B2: 2.51071	Sterimol/B3: 2.82645
Sterimol/B4: 7.55058	Sterimol/L: 18.1036

Surface and Volume Properties
Accessible surface: 550.681	Positive charged surface: 396.508	Negative charged surface: 154.173	Volume: 275.75
Hydrophobic surface: 471.832	Hydrophilic surface: 78.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.