MMsINC Database Search


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MMsINC code: MMs01727838

Type: Neutral
Formula: C₁₀H₈N₂

SMILES:

N#CC(CC#N)c1ccccc1

InChI:

InChI=1/C10H8N2/c11-7-6-10(8-12)9-4-2-1-3-5-9/h1-5,10H,6H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7619 kcal/mol

Physical Properties
Molecular Weight: 156.188 g/mol	logS: -1.93113	SlogP: 2.20747	Reactive groups: 0

Topological Properties
Globularity: 0.141327	Sterimol/B1: 3.0721	Sterimol/B2: 3.57199	Sterimol/B3: 3.95357
Sterimol/B4: 4.64405	Sterimol/L: 11.9798

Surface and Volume Properties
Accessible surface: 359.413	Positive charged surface: 177.423	Negative charged surface: 181.99	Volume: 163.625
Hydrophobic surface: 223.752	Hydrophilic surface: 135.661

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.