AURORAFEINCHEMIE-ZINC04072786

MMsINC code: MMs00466212

• Type: Tautomer
• Formula: C₃H₈Br₂N+
• SMILES: BrCC[NH2+]CBr
• InChI: InChI=1/C3H7Br2N/c4-1-2-6-3-5/h6H,1-3H2/p+1

Potential Energy
Epot(MMFF94)=4.45086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 217.912 g/mol
• logS: -1.22565
• SlogP: 0.2971
• Reactive groups: 1

Topological Properties

• Globularity: 0.174731
• Sterimol/B1: 2.54271
• Sterimol/B2: 2.86388
• Sterimol/B3: 3.10311
• Sterimol/B4: 3.61966
• Sterimol/L: 10.2182

Surface and Volume Properties

• Accessible surface: 322.251
• Positive charged surface: 138.801
• Negative charged surface: 183.45
• Volume: 137
• Hydrophobic surface: 97.5641
• Hydrophilic surface: 224.6869

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