MMsINC Database Search


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MMsINC code: MMs02632786

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

N#CC(=Cc1cc(C)c(cc1)C)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.409 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -3.57643	SlogP: 2.73401	Reactive groups: 0

Topological Properties
Globularity: 0.0380021	Sterimol/B1: 2.48793	Sterimol/B2: 3.00676	Sterimol/B3: 3.2588
Sterimol/B4: 5.15713	Sterimol/L: 12.873

Surface and Volume Properties
Accessible surface: 403.7	Positive charged surface: 211.439	Negative charged surface: 192.26	Volume: 192.875
Hydrophobic surface: 261.656	Hydrophilic surface: 142.044

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.