NCID-ZINC01734471

MMsINC code: MMs02356809

• Type: Neutral
• Formula: C₂₀H₂₁ClN₈O₅
• SMILES: Clc1cc(N(Cc2nc3c(nc(nc3N)N)nc2)C)ccc1C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H21ClN8O5/c1-29(8-9-7-24-17-15(25-9)16(22)27-20(23)28-17)10-2-3-11(12(21)6-10)18(32)26-13(19(33)34)4-5-14(30)31/h2-3,6-7,13H,4-5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=108.136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.892 g/mol
• logS: -3.98278
• SlogP: 1.1882
• Reactive groups: 0

Topological Properties

• Globularity: 0.0920586
• Sterimol/B1: 1.969
• Sterimol/B2: 2.6357
• Sterimol/B3: 7.54938
• Sterimol/B4: 8.23487
• Sterimol/L: 18.812

Surface and Volume Properties

• Accessible surface: 743.406
• Positive charged surface: 473.564
• Negative charged surface: 269.842
• Volume: 411.25
• Hydrophobic surface: 306.974
• Hydrophilic surface: 436.432

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0