MMsINC Database Search


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MMsINC code: MMs02178455

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

Nc1ccccc1C#CC#Cc1ccccc1N

InChI:

InChI=1/C16H12N2/c17-15-11-5-3-9-13(15)7-1-2-8-14-10-4-6-12-16(14)18/h3-6,9-12H,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8992 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -4.42458	SlogP: 2.25422	Reactive groups: 0

Topological Properties
Globularity: 4.649e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10322	Sterimol/B3: 2.42986
Sterimol/B4: 5.77052	Sterimol/L: 17.2691

Surface and Volume Properties
Accessible surface: 511.78	Positive charged surface: 266.532	Negative charged surface: 201.096	Volume: 247.25
Hydrophobic surface: 410.455	Hydrophilic surface: 101.325

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