MMsINC Database Search


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MMsINC code: MMs03279923

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)N\N=C\c1cc(O)ccc1

InChI:

InChI=1/C16H16N2O3/c1-2-21-15-8-6-13(7-9-15)16(20)18-17-11-12-4-3-5-14(19)10-12/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)=86.0135 kcal/mol

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

Topological Properties
Globularity: 0.00390465	Sterimol/B1: 2.39191	Sterimol/B2: 2.39944	Sterimol/B3: 2.91342
Sterimol/B4: 5.66072	Sterimol/L: 19.2595

Surface and Volume Properties
Accessible surface: 564.217	Positive charged surface: 344.317	Negative charged surface: 219.9	Volume: 276.75
Hydrophobic surface: 404.991	Hydrophilic surface: 159.226

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.