PUBCHEM-ZINC05133414

MMsINC code: MMs03208330

• Type: Neutral
• Formula: C₁₀H₁₆N₄O₅
• SMILES: O=C1NC(CC1)C(=O)NC(C(=O)NCC(=O)N)CO
• InChI: InChI=1/C10H16N4O5/c11-7(16)3-12-9(18)6(4-15)14-10(19)5-1-2-8(17)13-5/h5-6,15H,1-4H2,(H2,11,16)(H,12,18)(H,13,17)(H,14,19)/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=54.9659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 272.261 g/mol
• logS: -0.4168
• SlogP: -3.6564
• Reactive groups: 0

Topological Properties

• Globularity: 0.0455355
• Sterimol/B1: 2.23464
• Sterimol/B2: 3.13902
• Sterimol/B3: 3.19726
• Sterimol/B4: 5.80832
• Sterimol/L: 16.7248

Surface and Volume Properties

• Accessible surface: 503.582
• Positive charged surface: 347.393
• Negative charged surface: 156.189
• Volume: 234.625
• Hydrophobic surface: 194.31
• Hydrophilic surface: 309.272

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: 0