BACHEM-ZINC01594572

MMsINC code: MMs00482399

• Type: Neutral
• Formula: C₆H₁₂N₂O₃
• SMILES: O(C(=O)CNC(=O)CN)CC
• InChI: InChI=1/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=34.278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.173 g/mol
• logS: -0.18985
• SlogP: -1.3756
• Reactive groups: 1

Topological Properties

• Globularity: 0.023836
• Sterimol/B1: 2.4468
• Sterimol/B2: 2.5017
• Sterimol/B3: 2.98885
• Sterimol/B4: 3.46075
• Sterimol/L: 14.2211

Surface and Volume Properties

• Accessible surface: 376.069
• Positive charged surface: 283.898
• Negative charged surface: 92.1705
• Volume: 152.125
• Hydrophobic surface: 188.664
• Hydrophilic surface: 187.405

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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