MMsINC Database Search


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MMsINC code: MMs02215581

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

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

InChI:

InChI=1/C12H10N2/c1-2-12(11(8-13)9-14)10-6-4-3-5-7-10/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6326 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -3.47421	SlogP: 2.89737	Reactive groups: 0

Topological Properties
Globularity: 0.141707	Sterimol/B1: 2.18133	Sterimol/B2: 3.29713	Sterimol/B3: 3.53393
Sterimol/B4: 6.79707	Sterimol/L: 11.7004

Surface and Volume Properties
Accessible surface: 391.137	Positive charged surface: 199.173	Negative charged surface: 191.964	Volume: 194.125
Hydrophobic surface: 241.352	Hydrophilic surface: 149.785

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.