BACHEM-ZINC02561000

MMsINC code: MMs00484098

• Type: Neutral
• Formula: C₉H₁₅N₃O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CN)C)CC(O)=O
• InChI: InChI=1/C9H15N3O6/c1-4(11-6(13)3-10)8(16)12-5(9(17)18)2-7(14)15/h4-5H,2-3,10H2,1H3,(H,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=45.8642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 261.234 g/mol
• logS: 0.17215
• SlogP: -2.5061
• Reactive groups: 0

Topological Properties

• Globularity: 0.093364
• Sterimol/B1: 2.07763
• Sterimol/B2: 3.60529
• Sterimol/B3: 5.11609
• Sterimol/B4: 6.05903
• Sterimol/L: 14.082

Surface and Volume Properties

• Accessible surface: 477.659
• Positive charged surface: 314.919
• Negative charged surface: 162.74
• Volume: 221.125
• Hydrophobic surface: 147.807
• Hydrophilic surface: 329.852

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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