MMsINC Database Search


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MMsINC code: MMs03785019

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

N#CC(=CCCc1ccccc1)C#N

InChI:

InChI=1/C12H10N2/c13-9-12(10-14)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,8H,4,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4021 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -3.19888	SlogP: 2.59274	Reactive groups: 0

Topological Properties
Globularity: 0.058747	Sterimol/B1: 2.85014	Sterimol/B2: 3.33715	Sterimol/B3: 4.07756
Sterimol/B4: 4.14639	Sterimol/L: 14.2119

Surface and Volume Properties
Accessible surface: 417.596	Positive charged surface: 213.101	Negative charged surface: 204.495	Volume: 195.625
Hydrophobic surface: 258.817	Hydrophilic surface: 158.779

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.