IBS-ZINC02241210

MMsINC code: MMs01813323

• Type: Neutral
• Formula: C₂₀H₂₄ClN₇O₅
• SMILES: Clc1ccc(OCC(NNc2nc3c(ncnc3N)n2C2OC(CO)C(O)C2O)=C)cc1C
• InChI: InChI=1/C20H24ClN7O5/c1-9-5-11(3-4-12(9)21)32-7-10(2)26-27-20-25-14-17(22)23-8-24-18(14)28(20)19-16(31)15(30)13(6-29)33-19/h3-5,8,13,15-16,19,26,29-31H,2,6-7H2,1H3,(H,25,27)(H2,22,23,24)/t13-,15-,16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=139.577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.909 g/mol
• logS: -4.17786
• SlogP: 0.58652
• Reactive groups: 1

Topological Properties

• Globularity: 0.0374685
• Sterimol/B1: 3.97836
• Sterimol/B2: 4.44633
• Sterimol/B3: 5.12899
• Sterimol/B4: 8.49222
• Sterimol/L: 20.0957

Surface and Volume Properties

• Accessible surface: 746.523
• Positive charged surface: 477.225
• Negative charged surface: 269.298
• Volume: 411.25
• Hydrophobic surface: 388.332
• Hydrophilic surface: 358.191

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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