PUBCHEM-ZINC05751086

MMsINC code: MMs03370599

• Type: Neutral
• Formula: C₁₀H₁₆N₄O₅
• SMILES: OC(=O)C(NC(=O)C(N)CNC(=O)\C=C\C(=O)N)C
• InChI: InChI=1/C10H16N4O5/c1-5(10(18)19)14-9(17)6(11)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/b3-2+/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=26.518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 272.261 g/mol
• logS: -0.73447
• SlogP: -2.9393
• Reactive groups: 1

Topological Properties

• Globularity: 0.025704
• Sterimol/B1: 2.57127
• Sterimol/B2: 3.3928
• Sterimol/B3: 3.99932
• Sterimol/B4: 5.11459
• Sterimol/L: 17.385

Surface and Volume Properties

• Accessible surface: 519.545
• Positive charged surface: 327.888
• Negative charged surface: 191.657
• Volume: 241.125
• Hydrophobic surface: 161.512
• Hydrophilic surface: 358.033

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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