MMsINC Database Search


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

MMsINC code: MMs03553174

Type: Neutral
Formula: C₈H₈BrN₂+

SMILES:

BrCc1[nH]c2[n+](c1)cccc2

InChI:

InChI=1/C8H7BrN2/c9-5-7-6-11-4-2-1-3-8(11)10-7/h1-4,6H,5H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1076 kcal/mol

Physical Properties
Molecular Weight: 212.07 g/mol	logS: -2.80291	SlogP: 1.9147	Reactive groups: 1

Topological Properties
Globularity: 0.0343	Sterimol/B1: 2.24145	Sterimol/B2: 3.27875	Sterimol/B3: 3.80358
Sterimol/B4: 4.5781	Sterimol/L: 11.3245

Surface and Volume Properties
Accessible surface: 365.244	Positive charged surface: 211.459	Negative charged surface: 153.785	Volume: 166.375
Hydrophobic surface: 196.228	Hydrophilic surface: 169.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.