MMsINC Database Search


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MMsINC code: MMs01128942

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(CC)c1ccccc1\C=N\NC(=O)c1ccc(O)cc1

InChI:

InChI=1/C16H16N2O3/c1-2-21-15-6-4-3-5-13(15)11-17-18-16(20)12-7-9-14(19)10-8-12/h3-11,19H,2H2,1H3,(H,18,20)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4803 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.55379	SlogP: 2.5548	Reactive groups: 0

Topological Properties
Globularity: 0.0062364	Sterimol/B1: 2.3798	Sterimol/B2: 2.38648	Sterimol/B3: 2.46922
Sterimol/B4: 8.33032	Sterimol/L: 17.1032

Surface and Volume Properties
Accessible surface: 533.273	Positive charged surface: 340.231	Negative charged surface: 193.042	Volume: 276.625
Hydrophobic surface: 402.709	Hydrophilic surface: 130.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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.