MMsINC Database Search


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

MMsINC code: MMs02683292

Type: Neutral
Formula: C₁₅H₁₂BrN₂+

SMILES:

Brc1ccc2[n+](c1)c(cc(n2)C)-c1ccccc1

InChI:

InChI=1/C15H12BrN2/c1-11-9-14(12-5-3-2-4-6-12)18-10-13(16)7-8-15(18)17-11/h2-10H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7011 kcal/mol

Physical Properties
Molecular Weight: 300.179 g/mol	logS: -5.6805	SlogP: 3.55822	Reactive groups: 0

Topological Properties
Globularity: 0.0509325	Sterimol/B1: 2.29386	Sterimol/B2: 2.57212	Sterimol/B3: 3.02458
Sterimol/B4: 9.7673	Sterimol/L: 12.1687

Surface and Volume Properties
Accessible surface: 474.88	Positive charged surface: 230.65	Negative charged surface: 241.917	Volume: 252.625
Hydrophobic surface: 442.653	Hydrophilic surface: 32.227

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.