NCID-ZINC05440105

MMsINC code: MMs02463126

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2NCc1ccccc1
• InChI: InChI=1/C17H19N5O4/c23-8-12-13(24)14(25)17(26-12)22-16-11(7-21-22)15(19-9-20-16)18-6-10-4-2-1-3-5-10/h1-5,7,9,12-14,17,23-25H,6,8H2,(H,18,19,20)/t12-,13+,14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=103.28 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.37 g/mol
• logS: -2.66918
• SlogP: 0.4118
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609235
• Sterimol/B1: 2.68667
• Sterimol/B2: 3.43189
• Sterimol/B3: 4.22482
• Sterimol/B4: 6.90806
• Sterimol/L: 18.222

Surface and Volume Properties

• Accessible surface: 620.907
• Positive charged surface: 433.991
• Negative charged surface: 181.234
• Volume: 320.875
• Hydrophobic surface: 388.239
• Hydrophilic surface: 232.668

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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