IBS-ZINC02093119

MMsINC code: MMs01782815

• Type: Neutral
• Formula: C₂₅H₂₃ClN₈O₅
• SMILES: Clc1ccc(cc1)CN\1c2c(cccc2)C(=O)/C/1=N\Nc1nc2c(ncnc2N)n1C1OC(CO)C(O)C1O
• InChI: InChI=1/C25H23ClN8O5/c26-13-7-5-12(6-8-13)9-33-15-4-2-1-3-14(15)18(36)23(33)31-32-25-30-17-21(27)28-11-29-22(17)34(25)24-20(38)19(37)16(10-35)39-24/h1-8,11,16,19-20,24,35,37-38H,9-10H2,(H,30,32)(H2,27,28,29)/b31-23-/t16-,19-,20-,24-/m0/s1

Potential Energy
Epot(MMFF94)=227.544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.963 g/mol
• logS: -6.23238
• SlogP: 1.6638
• Reactive groups: 0

Topological Properties

• Globularity: 0.265327
• Sterimol/B1: 4.02391
• Sterimol/B2: 6.62799
• Sterimol/B3: 6.79961
• Sterimol/B4: 7.51944
• Sterimol/L: 17.6214

Surface and Volume Properties

• Accessible surface: 763.66
• Positive charged surface: 441.148
• Negative charged surface: 322.512
• Volume: 466.625
• Hydrophobic surface: 410.173
• Hydrophilic surface: 353.487

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0