NCID-ZINC01684537

MMsINC code: MMs02317929

• Type: Neutral
• Formula: C₃H₇BrN+
• SMILES: BrC(C[NH3+])=C
• InChI: InChI=1/C3H6BrN/c1-3(4)2-5/h1-2,5H2/p+1

Potential Energy
Epot(MMFF94)=2.003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137 g/mol
• logS: -0.91282
• SlogP: 0.2458
• Reactive groups: 0

Topological Properties

• Globularity: 0.180513
• Sterimol/B1: 2.45927
• Sterimol/B2: 2.56953
• Sterimol/B3: 3.21408
• Sterimol/B4: 4.70639
• Sterimol/L: 8.07639

Surface and Volume Properties

• Accessible surface: 269.366
• Positive charged surface: 147.495
• Negative charged surface: 121.871
• Volume: 102.125
• Hydrophobic surface: 157.793
• Hydrophilic surface: 111.573

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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