COMBIBLOCK-ZINC04352762

MMsINC code: MMs01120386

• Type: Neutral
• Formula: C₄H₅Br₂N₂+
• SMILES: Brc1[nH+]c(Br)n(c1)C
• InChI: InChI=1/C4H4Br2N2/c1-8-2-3(5)7-4(8)6/h2H,1H3/p+1

Potential Energy
Epot(MMFF94)=0.569287 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: 0.0386599
• Sterimol/B1: 2.38069
• Sterimol/B2: 2.38169
• Sterimol/B3: 3.30145
• Sterimol/B4: 5.26975
• Sterimol/L: 9.45787

Surface and Volume Properties

• Accessible surface: 334.844
• Positive charged surface: 144.773
• Negative charged surface: 190.071
• Volume: 145.625
• Hydrophobic surface: 255.296
• Hydrophilic surface: 79.548

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