MMsINC Database Search


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MMsINC code: MMs01747562

Type: Neutral
Formula: C₁₈H₁₂N₂O

SMILES:

o1c2c(nc1/C(=C\C=C\c1ccccc1)/C#N)cccc2

InChI:

InChI=1/C18H12N2O/c19-13-15(10-6-9-14-7-2-1-3-8-14)18-20-16-11-4-5-12-17(16)21-18/h1-12H/b9-6+,15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.175 kcal/mol

Physical Properties
Molecular Weight: 272.307 g/mol	logS: -5.61367	SlogP: 4.44818	Reactive groups: 0

Topological Properties
Globularity: 0.0058605	Sterimol/B1: 2.25724	Sterimol/B2: 2.66182	Sterimol/B3: 3.09678
Sterimol/B4: 9.08522	Sterimol/L: 14.7883

Surface and Volume Properties
Accessible surface: 516.187	Positive charged surface: 255.242	Negative charged surface: 260.945	Volume: 271.375
Hydrophobic surface: 408.632	Hydrophilic surface: 107.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.