MMsINC Database Search


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MMsINC code: MMs00023439

Type: Neutral
Formula: C₈H₈N₂

SMILES:

Nc1cc(ccc1C)C#N

InChI:

InChI=1/C8H8N2/c1-6-2-3-7(5-9)4-8(6)10/h2-4H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2064 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -1.61716	SlogP: 1.4489	Reactive groups: 0

Topological Properties
Globularity: 0.020145	Sterimol/B1: 2.10133	Sterimol/B2: 2.51216	Sterimol/B3: 3.31058
Sterimol/B4: 4.84745	Sterimol/L: 10.6926

Surface and Volume Properties
Accessible surface: 324.169	Positive charged surface: 186.342	Negative charged surface: 137.828	Volume: 138.125
Hydrophobic surface: 192.478	Hydrophilic surface: 131.691

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.