NCID-ZINC01614580

MMsINC code: MMs02264411

• Type: Ionized
• Formula: C₄H₁₁N₂O+
• SMILES: O=C(N)C[NH+](C)C
• InChI: InChI=1/C4H10N2O/c1-6(2)3-4(5)7/h3H2,1-2H3,(H2,5,7)/p+1

Potential Energy
Epot(MMFF94)=17.733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.145 g/mol
• logS: 0.2574
• SlogP: -2.3838
• Reactive groups: 0

Topological Properties

• Globularity: 0.170898
• Sterimol/B1: 2.1219
• Sterimol/B2: 2.56064
• Sterimol/B3: 3.6294
• Sterimol/B4: 4.69253
• Sterimol/L: 9.36202

Surface and Volume Properties

• Accessible surface: 287.776
• Positive charged surface: 249.876
• Negative charged surface: 37.9007
• Volume: 112.5
• Hydrophobic surface: 127.205
• Hydrophilic surface: 160.571

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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