MMsINC Database Search


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MMsINC code: MMs03770165

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

Oc1c(cc(cc1C)\C=N\NC(=O)c1ccc(O)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3746 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.13519	SlogP: 2.47854	Reactive groups: 0

Topological Properties
Globularity: 0.00565477	Sterimol/B1: 2.36638	Sterimol/B2: 2.51085	Sterimol/B3: 2.51249
Sterimol/B4: 6.93939	Sterimol/L: 17.6258

Surface and Volume Properties
Accessible surface: 547.394	Positive charged surface: 331.511	Negative charged surface: 215.883	Volume: 273.875
Hydrophobic surface: 384.481	Hydrophilic surface: 162.913

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.