MMsINC Database Search


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MMsINC code: MMs01899690

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N\N=C(\C)/c1ccccc1

InChI:

InChI=1/C17H16N2O3/c1-12(13-5-3-2-4-6-13)18-19-17(20)14-7-8-15-16(11-14)22-10-9-21-15/h2-8,11H,9-10H2,1H3,(H,19,20)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.363 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.09391	SlogP: 2.6118	Reactive groups: 0

Topological Properties
Globularity: 0.00693677	Sterimol/B1: 2.17951	Sterimol/B2: 2.85716	Sterimol/B3: 2.97658
Sterimol/B4: 6.36857	Sterimol/L: 18.5922

Surface and Volume Properties
Accessible surface: 545.182	Positive charged surface: 333.418	Negative charged surface: 211.764	Volume: 284.5
Hydrophobic surface: 467.559	Hydrophilic surface: 77.623

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

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Ions/Tautomers related molecules: no related molecules available.