MMsINC Database Search


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MMsINC code: MMs02451721

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1cc(OC)ccc1\C=N/NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.499 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.63891	SlogP: 2.4677	Reactive groups: 0

Topological Properties
Globularity: 0.0402498	Sterimol/B1: 2.44151	Sterimol/B2: 2.59001	Sterimol/B3: 3.75611
Sterimol/B4: 8.58739	Sterimol/L: 15.1067

Surface and Volume Properties
Accessible surface: 523.822	Positive charged surface: 354.129	Negative charged surface: 169.693	Volume: 276.25
Hydrophobic surface: 426.339	Hydrophilic surface: 97.483

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.