PUBCHEM-ZINC03871153

MMsINC code: MMs03080234

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₅
• SMILES: O1C(CO)(C)C(O)(C)C(O)(C)C1(N1C=C(C)C(=NC1=O)N)C
• InChI: InChI=1/C14H23N3O5/c1-8-6-17(10(19)16-9(8)15)14(5)13(4,21)12(3,20)11(2,7-18)22-14/h6,18,20-21H,7H2,1-5H3,(H2,15,16,19)/t11-,12+,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=168.246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.354 g/mol
• logS: -1.57343
• SlogP: -0.3176
• Reactive groups: 0

Topological Properties

• Globularity: 0.137605
• Sterimol/B1: 3.17502
• Sterimol/B2: 3.86561
• Sterimol/B3: 4.0476
• Sterimol/B4: 6.01736
• Sterimol/L: 12.7428

Surface and Volume Properties

• Accessible surface: 485.604
• Positive charged surface: 319.414
• Negative charged surface: 166.19
• Volume: 283
• Hydrophobic surface: 216.475
• Hydrophilic surface: 269.129

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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