IBS-ZINC02095440

MMsINC code: MMs01783436

• Type: Neutral
• Formula: C₂₅H₂₃BrN₈O₅
• SMILES: Brc1cc2c(N(Cc3ccccc3)\C(=N/Nc3nc4c(ncnc4N)n3C3OC(CO)C(O)C3O)\C2=O)cc1
• InChI: InChI=1/C25H23BrN8O5/c26-13-6-7-15-14(8-13)18(36)23(33(15)9-12-4-2-1-3-5-12)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)=329.321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.414 g/mol
• logS: -6.58848
• SlogP: 1.7729
• Reactive groups: 0

Topological Properties

• Globularity: 0.174173
• Sterimol/B1: 2.43557
• Sterimol/B2: 3.84484
• Sterimol/B3: 8.48694
• Sterimol/B4: 8.50457
• Sterimol/L: 18.8878

Surface and Volume Properties

• Accessible surface: 738.884
• Positive charged surface: 416.782
• Negative charged surface: 322.102
• Volume: 470.5
• Hydrophobic surface: 381.316
• Hydrophilic surface: 357.568

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