BACHEM-ZINC02561016

MMsINC code: MMs00484114

• Type: Neutral
• Formula: C₁₁H₁₆N₄O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CN)CCC(O)=O)CC#N
• InChI: InChI=1/C11H16N4O6/c12-4-3-7(11(20)21)15-10(19)6(1-2-9(17)18)14-8(16)5-13/h6-7H,1-3,5,13H2,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=63.902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.271 g/mol
• logS: 0.0383
• SlogP: -2.22222
• Reactive groups: 0

Topological Properties

• Globularity: 0.188474
• Sterimol/B1: 4.41048
• Sterimol/B2: 4.45914
• Sterimol/B3: 5.19853
• Sterimol/B4: 6.5578
• Sterimol/L: 12.339

Surface and Volume Properties

• Accessible surface: 533
• Positive charged surface: 350.336
• Negative charged surface: 182.664
• Volume: 259.875
• Hydrophobic surface: 152.282
• Hydrophilic surface: 380.718

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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