BACHEM-ZINC02560912

MMsINC code: MMs00484015

• Type: Neutral
• Formula: C₁₀H₁₇N₃O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC=O)C)C)C
• InChI: InChI=1/C10H17N3O5/c1-5(11-4-14)8(15)12-6(2)9(16)13-7(3)10(17)18/h4-7H,1-3H3,(H,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=43.1009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.262 g/mol
• logS: -0.982
• SlogP: -1.7851
• Reactive groups: 0

Topological Properties

• Globularity: 0.0468078
• Sterimol/B1: 2.04563
• Sterimol/B2: 2.57656
• Sterimol/B3: 3.49432
• Sterimol/B4: 6.01184
• Sterimol/L: 16.4441

Surface and Volume Properties

• Accessible surface: 495.45
• Positive charged surface: 322.509
• Negative charged surface: 172.942
• Volume: 236.125
• Hydrophobic surface: 197.792
• Hydrophilic surface: 297.658

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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