NCID-ZINC01685077

MMsINC code: MMs02318323

• Type: Tautomer
• Formula: C₅H₃BrN₄
• SMILES: Brc1nc2[nH]cnc2cn1
• InChI: InChI=1/C5H3BrN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)

Potential Energy
Epot(MMFF94)=23.6339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.011 g/mol
• logS: -3.16407
• SlogP: 1.1154
• Reactive groups: 1

Topological Properties

• Globularity: 1.99093e-07
• Sterimol/B1: 2.1648
• Sterimol/B2: 2.1672
• Sterimol/B3: 2.56418
• Sterimol/B4: 5.16273
• Sterimol/L: 10.7283

Surface and Volume Properties

• Accessible surface: 311.894
• Positive charged surface: 170.258
• Negative charged surface: 141.635
• Volume: 133.25
• Hydrophobic surface: 225.097
• Hydrophilic surface: 86.797

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• 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