NCID-ZINC00119258

MMsINC code: MMs02213448

• Type: Neutral
• Formula: C₅H₄BrN₄+
• SMILES: Brc1ncnc2[nH+]c[nH]c12
• InChI: InChI=1/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=5.47975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.019 g/mol
• logS: -2.8492
• SlogP: 0.5345
• Reactive groups: 0

Topological Properties

• Globularity: 1.36162e-08
• Sterimol/B1: 2.16591
• Sterimol/B2: 2.16609
• Sterimol/B3: 3.33917
• Sterimol/B4: 5.45741
• Sterimol/L: 9.35674

Surface and Volume Properties

• Accessible surface: 314.278
• Positive charged surface: 184.544
• Negative charged surface: 129.733
• Volume: 137.125
• Hydrophobic surface: 137.031
• Hydrophilic surface: 177.247

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