MMsINC Database Search


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MMsINC code: MMs01591282

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O(CC)c1ccccc1\C=C(/C#N)\c1ncccc1

InChI:

InChI=1/C16H14N2O/c1-2-19-16-9-4-3-7-13(16)11-14(12-17)15-8-5-6-10-18-15/h3-11H,2H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2475 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.29149	SlogP: 3.54448	Reactive groups: 0

Topological Properties
Globularity: 0.0350892	Sterimol/B1: 1.969	Sterimol/B2: 2.9015	Sterimol/B3: 3.22051
Sterimol/B4: 8.77581	Sterimol/L: 13.2985

Surface and Volume Properties
Accessible surface: 500.328	Positive charged surface: 310.467	Negative charged surface: 189.861	Volume: 255.25
Hydrophobic surface: 411.745	Hydrophilic surface: 88.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.