PUBCHEM-ZINC05963129

MMsINC code: MMs03463456

• Type: Neutral
• Formula: C₁₀H₁₉N₃O₄
• SMILES: OC(=O)CNC(=O)C(NC(=O)C(N)C)C(C)C
• InChI: InChI=1/C10H19N3O4/c1-5(2)8(13-9(16)6(3)11)10(17)12-4-7(14)15/h5-6,8H,4,11H2,1-3H3,(H,12,17)(H,13,16)(H,14,15)/t6-,8-/m0/s1

Potential Energy
Epot(MMFF94)=56.9055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 245.279 g/mol
• logS: -0.68084
• SlogP: -1.3248
• Reactive groups: 0

Topological Properties

• Globularity: 0.108248
• Sterimol/B1: 2.55292
• Sterimol/B2: 2.65264
• Sterimol/B3: 4.15676
• Sterimol/B4: 6.66041
• Sterimol/L: 14.9706

Surface and Volume Properties

• Accessible surface: 475.342
• Positive charged surface: 317.791
• Negative charged surface: 157.551
• Volume: 231.625
• Hydrophobic surface: 194.472
• Hydrophilic surface: 280.87

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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