MMsINC Database Search


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MMsINC code: MMs00590225

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1cc(OC)ccc1\C=N\NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.471 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.63891	SlogP: 2.4677	Reactive groups: 0

Topological Properties
Globularity: 0.00413204	Sterimol/B1: 2.37484	Sterimol/B2: 2.37711	Sterimol/B3: 3.47124
Sterimol/B4: 5.88712	Sterimol/L: 18.7234

Surface and Volume Properties
Accessible surface: 548.276	Positive charged surface: 377.84	Negative charged surface: 170.436	Volume: 278.5
Hydrophobic surface: 469.478	Hydrophilic surface: 78.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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.