NCID-ZINC05496485

MMsINC code: MMs02467867

• Type: Neutral
• Formula: C₁₄H₂₁N₃O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCC1OCCC1
• InChI: InChI=1/C14H21N3O6/c18-7-9-11(19)12(20)13(23-9)17-4-3-10(16-14(17)21)15-6-8-2-1-5-22-8/h3-4,8-9,11-13,18-20H,1-2,5-7H2,(H,15,16,21)/t8-,9-,11+,12+,13+/m0/s1

Potential Energy
Epot(MMFF94)=85.1997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.337 g/mol
• logS: -0.66144
• SlogP: -1.4582
• Reactive groups: 0

Topological Properties

• Globularity: 0.0475907
• Sterimol/B1: 2.54602
• Sterimol/B2: 3.43158
• Sterimol/B3: 4.45148
• Sterimol/B4: 5.69842
• Sterimol/L: 16.9396

Surface and Volume Properties

• Accessible surface: 562.075
• Positive charged surface: 414.118
• Negative charged surface: 147.957
• Volume: 289.875
• Hydrophobic surface: 336.519
• Hydrophilic surface: 225.556

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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