MMsINC Database Search


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MMsINC code: MMs02853451

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

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

InChI:

InChI=1/C12H10N2/c1-10(7-11(8-13)9-14)12-5-3-2-4-6-12/h2-7,10H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2819 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -3.51873	SlogP: 2.76367	Reactive groups: 0

Topological Properties
Globularity: 0.272232	Sterimol/B1: 2.32581	Sterimol/B2: 2.41758	Sterimol/B3: 5.7113
Sterimol/B4: 6.42809	Sterimol/L: 11.923

Surface and Volume Properties
Accessible surface: 406.556	Positive charged surface: 207.152	Negative charged surface: 199.404	Volume: 193.375
Hydrophobic surface: 238.366	Hydrophilic surface: 168.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.