MMsINC Database Search


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MMsINC code: MMs02839003

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

N#CC(C(Cc1ccccc1)C)C#N

InChI:

InChI=1/C12H12N2/c1-10(12(8-13)9-14)7-11-5-3-2-4-6-11/h2-6,10,12H,7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8896 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.96157	SlogP: 2.52854	Reactive groups: 0

Topological Properties
Globularity: 0.117609	Sterimol/B1: 2.03586	Sterimol/B2: 3.2014	Sterimol/B3: 3.73205
Sterimol/B4: 6.22849	Sterimol/L: 12.4856

Surface and Volume Properties
Accessible surface: 403.201	Positive charged surface: 204.748	Negative charged surface: 198.453	Volume: 197.75
Hydrophobic surface: 253.888	Hydrophilic surface: 149.313

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.