CHEMBRIDGE-ZINC00281796

MMsINC code: MMs00600821

• Type: Neutral
• Formula: C₇H₅BrN₂
• SMILES: Brc1cc2nc[nH]c2cc1
• InChI: InChI=1/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)

Potential Energy
Epot(MMFF94)=15.0779 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 197.035 g/mol
• logS: -2.89497
• SlogP: 2.3254
• Reactive groups: 0

Topological Properties

• Globularity: 2.54704e-07
• Sterimol/B1: 2.1647
• Sterimol/B2: 2.1673
• Sterimol/B3: 3.02044
• Sterimol/B4: 4.81364
• Sterimol/L: 11.0079

Surface and Volume Properties

• Accessible surface: 326.693
• Positive charged surface: 156.589
• Negative charged surface: 170.104
• Volume: 145.375
• Hydrophobic surface: 272.762
• Hydrophilic surface: 53.931

Pharmacophoric Properties

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