NCID-ZINC01732011

MMsINC code: MMs02354771

• Type: Neutral
• Formula: C₄H₁₀BrN
• SMILES: BrCC(N)(C)C
• InChI: InChI=1/C4H10BrN/c1-4(2,6)3-5/h3,6H2,1-2H3

Potential Energy
Epot(MMFF94)=14.782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.035 g/mol
• logS: -1.02985
• SlogP: 1.1186
• Reactive groups: 1

Topological Properties

• Globularity: 0.696265
• Sterimol/B1: 2.55591
• Sterimol/B2: 3.09766
• Sterimol/B3: 3.92961
• Sterimol/B4: 4.18207
• Sterimol/L: 8.54786

Surface and Volume Properties

• Accessible surface: 287.346
• Positive charged surface: 159.78
• Negative charged surface: 127.565
• Volume: 120.125
• Hydrophobic surface: 120.921
• Hydrophilic surface: 166.425

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