COMBIBLOCK-ZINC04352733

MMsINC code: MMs01120356

• Type: Neutral
• Formula: C₃H₃Br₂N₂+
• SMILES: Brc1[nH]c(Br)[nH+]c1
• InChI: InChI=1/C3H2Br2N2/c4-2-1-6-3(5)7-2/h1H,(H,6,7)/p+1

Potential Energy
Epot(MMFF94)=-1.90152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 226.879 g/mol
• logS: -3.05849
• SlogP: 1.3538
• Reactive groups: 0

Topological Properties

• Globularity: 1.50287e-08
• Sterimol/B1: 2.16599
• Sterimol/B2: 2.16626
• Sterimol/B3: 2.44222
• Sterimol/B4: 4.41053
• Sterimol/L: 10.0806

Surface and Volume Properties

• Accessible surface: 304.241
• Positive charged surface: 105.56
• Negative charged surface: 198.682
• Volume: 126
• Hydrophobic surface: 214.892
• Hydrophilic surface: 89.349

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