NCID-ZINC01559682

MMsINC code: MMs02222354

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1nnc2ccc(nc12)NC(OCC)=O
• InChI: InChI=1/C13H17N5O6/c1-2-23-13(22)15-8-4-3-6-11(14-8)18(17-16-6)12-10(21)9(20)7(5-19)24-12/h3-4,7,9-10,12,19-21H,2,5H2,1H3,(H,14,15,22)/t7-,9-,10+,12+/m0/s1

Potential Energy
Epot(MMFF94)=83.5983 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.308 g/mol
• logS: -1.51156
• SlogP: -0.8983
• Reactive groups: 0

Topological Properties

• Globularity: 0.0708137
• Sterimol/B1: 2.56445
• Sterimol/B2: 3.87369
• Sterimol/B3: 4.01392
• Sterimol/B4: 8.51615
• Sterimol/L: 15.9462

Surface and Volume Properties

• Accessible surface: 571.532
• Positive charged surface: 386.015
• Negative charged surface: 185.518
• Volume: 288.75
• Hydrophobic surface: 270.489
• Hydrophilic surface: 301.043

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 1