MMsINC Database Search


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

MMsINC code: MMs02323315

Type: Neutral
Formula: C₈H₈BrN₂+

SMILES:

BrCC[n+]1cc(ccc1)C#N

InChI:

InChI=1/C8H8BrN2/c9-3-5-11-4-1-2-8(6-10)7-11/h1-2,4,7H,3,5H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9289 kcal/mol

Physical Properties
Molecular Weight: 212.07 g/mol	logS: -1.44082	SlogP: 1.50708	Reactive groups: 1

Topological Properties
Globularity: 0.0841946	Sterimol/B1: 2.51365	Sterimol/B2: 2.71148	Sterimol/B3: 2.78028
Sterimol/B4: 6.23628	Sterimol/L: 12.0213

Surface and Volume Properties
Accessible surface: 371.375	Positive charged surface: 190.817	Negative charged surface: 180.559	Volume: 171.25
Hydrophobic surface: 168.056	Hydrophilic surface: 203.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.