MMsINC Database Search


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

MMsINC code: MMs02900438

Type: Neutral
Formula: C₁₄H₁₀BrN₂+

SMILES:

Brc1ccc(cc1)-c1nc2[n+](cc1)cccc2

InChI:

InChI=1/C14H10BrN2/c15-12-6-4-11(5-7-12)13-8-10-17-9-2-1-3-14(17)16-13/h1-10H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4891 kcal/mol

Physical Properties
Molecular Weight: 286.152 g/mol	logS: -5.36711	SlogP: 3.2498	Reactive groups: 0

Topological Properties
Globularity: 3.57623e-07	Sterimol/B1: 2.16373	Sterimol/B2: 2.16827	Sterimol/B3: 2.69545
Sterimol/B4: 5.69847	Sterimol/L: 15.6409

Surface and Volume Properties
Accessible surface: 463.384	Positive charged surface: 221.406	Negative charged surface: 236.442	Volume: 238
Hydrophobic surface: 404.056	Hydrophilic surface: 59.328

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.