MMsINC Database Search


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MMsINC code: MMs00083548

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)Nc1ccncc1

InChI:

InChI=1/C16H16N2O3/c1-20-14-5-3-12(11-15(14)21-2)4-6-16(19)18-13-7-9-17-10-8-13/h3-11H,1-2H3,(H,17,18,19)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0967 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.70331	SlogP: 2.7507	Reactive groups: 0

Topological Properties
Globularity: 0.0137391	Sterimol/B1: 2.01805	Sterimol/B2: 2.53411	Sterimol/B3: 2.92532
Sterimol/B4: 7.55081	Sterimol/L: 17.4605

Surface and Volume Properties
Accessible surface: 550.196	Positive charged surface: 401.072	Negative charged surface: 149.124	Volume: 274.125
Hydrophobic surface: 470.016	Hydrophilic surface: 80.18

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.