MMsINC Database Search


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MMsINC code: MMs02274918

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O1CCOC1c1cccnc1\C=N\OCc1ccccc1

InChI:

InChI=1/C16H16N2O3/c1-2-5-13(6-3-1)12-21-18-11-15-14(7-4-8-17-15)16-19-9-10-20-16/h1-8,11,16H,9-10,12H2/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0926 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.56963	SlogP: 3.0396	Reactive groups: 0

Topological Properties
Globularity: 0.0495408	Sterimol/B1: 3.55486	Sterimol/B2: 3.76727	Sterimol/B3: 3.97095
Sterimol/B4: 6.88269	Sterimol/L: 15.849

Surface and Volume Properties
Accessible surface: 558.235	Positive charged surface: 382.532	Negative charged surface: 175.703	Volume: 276.875
Hydrophobic surface: 478.606	Hydrophilic surface: 79.629

Pharmacophoric Properties
Hydrogen bond donors: 0	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.