MMsINC Database Search


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MMsINC code: MMs02671436

Type: Neutral
Formula: C₈H₈N₂

SMILES:

Nc1ccccc1CC#N

InChI:

InChI=1/C8H8N2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9346 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -1.51816	SlogP: 1.33485	Reactive groups: 0

Topological Properties
Globularity: 0.106482	Sterimol/B1: 2.56509	Sterimol/B2: 2.72515	Sterimol/B3: 3.78416
Sterimol/B4: 5.42335	Sterimol/L: 9.87192

Surface and Volume Properties
Accessible surface: 319.373	Positive charged surface: 184.076	Negative charged surface: 135.297	Volume: 138.5
Hydrophobic surface: 199.099	Hydrophilic surface: 120.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.