PUBCHEM-ZINC02525831

MMsINC code: MMs02893529

• Type: Neutral
• Formula: C₅H₄BrN₃O₂
• SMILES: Brc1nc(cnc1N)C(O)=O
• InChI: InChI=1/C5H4BrN3O2/c6-3-4(7)8-1-2(9-3)5(10)11/h1H,(H2,7,8)(H,10,11)

Potential Energy
Epot(MMFF94)=55.6181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 218.01 g/mol
• logS: -0.42471
• SlogP: 0.5195
• Reactive groups: 0

Topological Properties

• Globularity: 2.00988e-07
• Sterimol/B1: 2.164
• Sterimol/B2: 2.168
• Sterimol/B3: 2.40958
• Sterimol/B4: 6.11911
• Sterimol/L: 10.4088

Surface and Volume Properties

• Accessible surface: 330.034
• Positive charged surface: 159.141
• Negative charged surface: 170.893
• Volume: 142.625
• Hydrophobic surface: 128.747
• Hydrophilic surface: 201.287

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