COMBIBLOCK-ZINC02382642

MMsINC code: MMs01120281

• Type: Neutral
• Formula: C₄H₅Br₂N₂+
• SMILES: Brc1n(C)c(Br)[nH+]c1
• InChI: InChI=1/C4H4Br2N2/c1-8-3(5)2-7-4(8)6/h2H,1H3/p+1

Potential Energy
Epot(MMFF94)=2.05981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 240.906 g/mol
• logS: -2.9525
• SlogP: 1.7234
• Reactive groups: 0

Topological Properties

• Globularity: 0.0423764
• Sterimol/B1: 2.37944
• Sterimol/B2: 2.37982
• Sterimol/B3: 5.06532
• Sterimol/B4: 5.08846
• Sterimol/L: 8.01706

Surface and Volume Properties

• Accessible surface: 324.031
• Positive charged surface: 147.039
• Negative charged surface: 176.992
• Volume: 144.75
• Hydrophobic surface: 239.54
• Hydrophilic surface: 84.491

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