MMsINC Database Search


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MMsINC code: MMs03476465

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

Oc1cc(O)ccc1/C(=N\NC(=O)c1ccccc1C)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.324 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.59433	SlogP: 2.56022	Reactive groups: 0

Topological Properties
Globularity: 0.0841149	Sterimol/B1: 3.49043	Sterimol/B2: 3.82384	Sterimol/B3: 4.23363
Sterimol/B4: 6.68467	Sterimol/L: 13.4594

Surface and Volume Properties
Accessible surface: 524.249	Positive charged surface: 312.168	Negative charged surface: 212.08	Volume: 271.5
Hydrophobic surface: 391.162	Hydrophilic surface: 133.087

Pharmacophoric Properties
Hydrogen bond donors: 3	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.