NCID-ZINC05957581

MMsINC code: MMs02513814

• Type: Neutral
• Formula: C₂₂H₃₀BrN₅O₈
• SMILES: Brc1nc2c(n1C1OC(COC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C)N=C(NC2=O)N
• InChI: InChI=1/C22H30BrN5O8/c1-8(2)18(30)33-7-11-13(35-19(31)9(3)4)14(36-20(32)10(5)6)17(34-11)28-15-12(25-21(28)23)16(29)27-22(24)26-15/h8-11,13-14,17H,7H2,1-6H3,(H3,24,26,27,29)/t11-,13+,14+,17-/m1/s1

Potential Energy
Epot(MMFF94)=83.3249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.413 g/mol
• logS: -5.42262
• SlogP: 1.6629
• Reactive groups: 0

Topological Properties

• Globularity: 0.125482
• Sterimol/B1: 3.60625
• Sterimol/B2: 3.64772
• Sterimol/B3: 5.28802
• Sterimol/B4: 9.54765
• Sterimol/L: 16.5501

Surface and Volume Properties

• Accessible surface: 762.052
• Positive charged surface: 487.548
• Negative charged surface: 274.505
• Volume: 469.5
• Hydrophobic surface: 409.866
• Hydrophilic surface: 352.186

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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