MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00044078

Type: Neutral
Formula: C₈H₈N₂

SMILES:

Nc1cc(C#N)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5199 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -1.93061	SlogP: 1.4489	Reactive groups: 0

Topological Properties
Globularity: 0.0186727	Sterimol/B1: 2.10131	Sterimol/B2: 2.51211	Sterimol/B3: 3.3587
Sterimol/B4: 5.47676	Sterimol/L: 9.54214

Surface and Volume Properties
Accessible surface: 323.932	Positive charged surface: 186.335	Negative charged surface: 137.597	Volume: 138.625
Hydrophobic surface: 192.215	Hydrophilic surface: 131.717

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.