COMBIBLOCK-ZINC04352758

MMsINC code: MMs01120380

• Type: Neutral
• Formula: C₅H₈BrN₂+
• SMILES: Brc1[nH+]c(cn1C)C
• InChI: InChI=1/C5H7BrN2/c1-4-3-8(2)5(6)7-4/h3H,1-2H3/p+1

Potential Energy
Epot(MMFF94)=3.98427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.037 g/mol
• logS: -1.86424
• SlogP: 1.26932
• Reactive groups: 0

Topological Properties

• Globularity: 0.0450109
• Sterimol/B1: 2.38121
• Sterimol/B2: 2.3822
• Sterimol/B3: 3.09714
• Sterimol/B4: 5.23984
• Sterimol/L: 9.0177

Surface and Volume Properties

• Accessible surface: 323.52
• Positive charged surface: 210.52
• Negative charged surface: 113
• Volume: 136
• Hydrophobic surface: 248.289
• Hydrophilic surface: 75.231

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