MMsINC Database Search


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

MMsINC code: MMs02456853

Type: Neutral
Formula: C₈H₆Br₂N₃+

SMILES:

Brc1nc(-[n+]2ccccc2)[nH]c1Br

InChI:

InChI=1/C8H6Br2N3/c9-6-7(10)12-8(11-6)13-4-2-1-3-5-13/h1-5H,(H,11,12)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1591 kcal/mol

Physical Properties
Molecular Weight: 303.965 g/mol	logS: -3.82948	SlogP: 2.2114	Reactive groups: 0

Topological Properties
Globularity: 3.68021e-07	Sterimol/B1: 2.16386	Sterimol/B2: 2.1687	Sterimol/B3: 3.66817
Sterimol/B4: 4.24031	Sterimol/L: 12.5393

Surface and Volume Properties
Accessible surface: 411.693	Positive charged surface: 159.786	Negative charged surface: 251.907	Volume: 199.875
Hydrophobic surface: 335.61	Hydrophilic surface: 76.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02456854
NCID-ZINC05373902