MMsINC Database Search


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MMsINC code: MMs00801454

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1ccccc1CC(O\N=C(/N)\c1ccccc1)=O

InChI:

InChI=1/C16H16N2O3/c1-20-14-10-6-5-9-13(14)11-15(19)21-18-16(17)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.469 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.04008	SlogP: 2.10137	Reactive groups: 0

Topological Properties
Globularity: 0.105446	Sterimol/B1: 2.31472	Sterimol/B2: 2.41029	Sterimol/B3: 5.87721
Sterimol/B4: 6.5107	Sterimol/L: 16.408

Surface and Volume Properties
Accessible surface: 549.023	Positive charged surface: 355.986	Negative charged surface: 193.038	Volume: 276
Hydrophobic surface: 448.458	Hydrophilic surface: 100.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.