ASINEX-ZINC02505905

MMsINC code: MMs00274051

• Type: Ionized
• Formula: C₇H₁₃N₂O+
• SMILES: o1nc(C)c(CC[NH3+])c1C
• InChI: InChI=1/C7H12N2O/c1-5-7(3-4-8)6(2)10-9-5/h3-4,8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=10.7839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.194 g/mol
• logS: -0.36001
• SlogP: 0.07581
• Reactive groups: 0

Topological Properties

• Globularity: 0.126951
• Sterimol/B1: 2.09669
• Sterimol/B2: 2.73474
• Sterimol/B3: 2.78506
• Sterimol/B4: 7.10401
• Sterimol/L: 9.76818

Surface and Volume Properties

• Accessible surface: 347.87
• Positive charged surface: 247.153
• Negative charged surface: 100.717
• Volume: 150.625
• Hydrophobic surface: 239.025
• Hydrophilic surface: 108.845

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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