MMsINC Database Search


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MMsINC code: MMs00588745

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

N#CC(C(C#N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H12N2/c17-11-15(13-7-3-1-4-8-13)16(12-18)14-9-5-2-6-10-14/h1-10,15-16H/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2759 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -3.75314	SlogP: 3.60117	Reactive groups: 0

Topological Properties
Globularity: 0.331232	Sterimol/B1: 2.37201	Sterimol/B2: 3.74605	Sterimol/B3: 3.87951
Sterimol/B4: 7.56083	Sterimol/L: 10.1433

Surface and Volume Properties
Accessible surface: 450.766	Positive charged surface: 221.356	Negative charged surface: 229.41	Volume: 242.875
Hydrophobic surface: 327.393	Hydrophilic surface: 123.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.