PUBCHEM-ZINC05966797

MMsINC code: MMs03466577

• Type: Neutral
• Formula: C₇H₁₀N₂O₂
• SMILES: o1nc(O)c2CCN(Cc12)C
• InChI: InChI=1/C7H10N2O2/c1-9-3-2-5-6(4-9)11-8-7(5)10/h2-4H2,1H3,(H,8,10)

Potential Energy
Epot(MMFF94)=43.8953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.169 g/mol
• logS: -0.18878
• SlogP: 0.63447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0820916
• Sterimol/B1: 2.1666
• Sterimol/B2: 3.26144
• Sterimol/B3: 3.51622
• Sterimol/B4: 3.88621
• Sterimol/L: 10.3462

Surface and Volume Properties

• Accessible surface: 325.32
• Positive charged surface: 239.803
• Negative charged surface: 85.5172
• Volume: 141.25
• Hydrophobic surface: 218.755
• Hydrophilic surface: 106.565

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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