BACHEM-ZINC01603249

MMsINC code: MMs00482407

• Type: Ionized
• Formula: C₃H₉N₂O+
• SMILES: O=C(N)C([NH3+])C
• InChI: InChI=1/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/p+1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=10.4297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 89.118 g/mol
• logS: 0.13672
• SlogP: -1.8979
• Reactive groups: 0

Topological Properties

• Globularity: 0.189188
• Sterimol/B1: 2.13835
• Sterimol/B2: 2.57566
• Sterimol/B3: 3.21439
• Sterimol/B4: 4.87784
• Sterimol/L: 7.98264

Surface and Volume Properties

• Accessible surface: 256.298
• Positive charged surface: 198.108
• Negative charged surface: 58.1902
• Volume: 92.75
• Hydrophobic surface: 68.5621
• Hydrophilic surface: 187.7359

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1