IBS-ZINC03882798

MMsINC code: MMs01871963

• Type: Tautomer
• Formula: C₆H₁₇BrN₂+2
• SMILES: BrCC[NH2+]CC[NH+](C)C
• InChI: InChI=1/C6H15BrN2/c1-9(2)6-5-8-4-3-7/h8H,3-6H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=55.6538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 197.12 g/mol
• logS: -0.30012
• SlogP: -1.9108
• Reactive groups: 1

Topological Properties

• Globularity: 0.0692644
• Sterimol/B1: 2.21106
• Sterimol/B2: 2.57122
• Sterimol/B3: 3.10849
• Sterimol/B4: 4.7376
• Sterimol/L: 13.5504

Surface and Volume Properties

• Accessible surface: 399.428
• Positive charged surface: 303.938
• Negative charged surface: 95.4898
• Volume: 177.125
• Hydrophobic surface: 213.703
• Hydrophilic surface: 185.725

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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