MMsINC Database Search


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MMsINC code: MMs00617187

Type: Tautomer
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C/Nc1ncccc1

InChI:

InChI=1/C16H16N2O3/c1-20-12-6-7-13(15(11-12)21-2)14(19)8-10-18-16-5-3-4-9-17-16/h3-11H,1-2H3,(H,17,18)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.849 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.70704	SlogP: 2.9073	Reactive groups: 1

Topological Properties
Globularity: 0.0066519	Sterimol/B1: 2.28941	Sterimol/B2: 2.38198	Sterimol/B3: 2.69027
Sterimol/B4: 7.32946	Sterimol/L: 18.1764

Surface and Volume Properties
Accessible surface: 534.017	Positive charged surface: 372.145	Negative charged surface: 161.872	Volume: 273.375
Hydrophobic surface: 464.276	Hydrophilic surface: 69.741

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:

Parent related molecule:

MMs00617186
CHEMBRIDGE-ZINC00444836