PUBCHEM-ZINC02525831

MMsINC code: MMs02893530

• Type: Ionized
• Formula: C₅H₃BrN₃O₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=57.6648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 217.002 g/mol
• logS: -0.68516
• SlogP: -0.8152
• Reactive groups: 0

Topological Properties

• Globularity: 9.69288e-09
• Sterimol/B1: 2.16586
• Sterimol/B2: 2.16614
• Sterimol/B3: 2.38303
• Sterimol/B4: 5.85757
• Sterimol/L: 10.0239

Surface and Volume Properties

• Accessible surface: 322.87
• Positive charged surface: 131.441
• Negative charged surface: 191.429
• Volume: 142.125
• Hydrophobic surface: 134.376
• Hydrophilic surface: 188.494

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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