NCID-ZINC01685077

MMsINC code: MMs02318322

• Type: Neutral
• Formula: C₅H₄BrN₄+
• SMILES: Brc1nc2[nH+]c[nH]c2cn1
• InChI: InChI=1/C5H3BrN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=5.86792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.019 g/mol
• logS: -3.13968
• SlogP: 0.5345
• Reactive groups: 1

Topological Properties

• Globularity: 2.34368e-08
• Sterimol/B1: 2.16598
• Sterimol/B2: 2.16602
• Sterimol/B3: 2.56688
• Sterimol/B4: 5.06766
• Sterimol/L: 10.9076

Surface and Volume Properties

• Accessible surface: 321.01
• Positive charged surface: 189.834
• Negative charged surface: 131.176
• Volume: 138.375
• Hydrophobic surface: 143.354
• Hydrophilic surface: 177.656

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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