NCID-ZINC01684537

MMsINC code: MMs02317930

• Type: Tautomer
• Formula: C₃H₆BrN
• SMILES: BrC(CN)=C
• InChI: InChI=1/C3H6BrN/c1-3(4)2-5/h1-2,5H2

Potential Energy
Epot(MMFF94)=6.69338 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.992 g/mol
• logS: -0.93721
• SlogP: 0.9626
• Reactive groups: 0

Topological Properties

• Globularity: 0.204125
• Sterimol/B1: 2.55094
• Sterimol/B2: 2.58793
• Sterimol/B3: 3.09622
• Sterimol/B4: 4.8624
• Sterimol/L: 7.99792

Surface and Volume Properties

• Accessible surface: 265.357
• Positive charged surface: 128.699
• Negative charged surface: 136.658
• Volume: 100.125
• Hydrophobic surface: 159.198
• Hydrophilic surface: 106.159

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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