MMsINC Database Search


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

MMsINC code: MMs02380408

Type: Neutral
Formula: C₈H₁₀BrN₂O+

SMILES:

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

InChI:

InChI=1/C8H9BrN2O/c9-3-5-11-4-1-2-7(6-11)8(10)12/h1-2,4,6H,3,5H2,(H-,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2482 kcal/mol

Physical Properties
Molecular Weight: 230.085 g/mol	logS: -1.34201	SlogP: 0.7343	Reactive groups: 1

Topological Properties
Globularity: 0.0569336	Sterimol/B1: 2.54734	Sterimol/B2: 2.71685	Sterimol/B3: 2.81007
Sterimol/B4: 6.12732	Sterimol/L: 12.7322

Surface and Volume Properties
Accessible surface: 380.971	Positive charged surface: 211.151	Negative charged surface: 169.82	Volume: 180.5
Hydrophobic surface: 156.743	Hydrophilic surface: 224.228

Pharmacophoric Properties
Hydrogen bond donors: 1	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.