COMBIBLOCK-ZINC02577854

MMsINC code: MMs01120320

• Type: Neutral
• Formula: C₃H₄BrN₂+
• SMILES: Brc1[nH+]cc[nH]1
• InChI: InChI=1/C3H3BrN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)/p+1

Potential Energy
Epot(MMFF94)=2.92483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.983 g/mol
• logS: -1.65684
• SlogP: 0.5913
• Reactive groups: 0

Topological Properties

• Globularity: 4.43677e-08
• Sterimol/B1: 2.16582
• Sterimol/B2: 2.16618
• Sterimol/B3: 2.6556
• Sterimol/B4: 4.02528
• Sterimol/L: 8.38511

Surface and Volume Properties

• Accessible surface: 262.394
• Positive charged surface: 158.741
• Negative charged surface: 103.653
• Volume: 100.125
• Hydrophobic surface: 142.579
• Hydrophilic surface: 119.815

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