IBS-ZINC00580569

MMsINC code: MMs01755347

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccccc3)c2nc1
• InChI: InChI=1/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=99.5298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.37 g/mol
• logS: -2.80616
• SlogP: 0.4118
• Reactive groups: 0

Topological Properties

• Globularity: 0.047955
• Sterimol/B1: 3.25333
• Sterimol/B2: 3.50502
• Sterimol/B3: 4.08156
• Sterimol/B4: 6.91176
• Sterimol/L: 18.2115

Surface and Volume Properties

• Accessible surface: 622.014
• Positive charged surface: 449.311
• Negative charged surface: 172.703
• Volume: 319.875
• Hydrophobic surface: 378.826
• Hydrophilic surface: 243.188

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