PUBCHEM-ZINC05392820

MMsINC code: MMs03256026

• Type: Neutral
• Formula: C₁₃H₁₇BrN₆O₅
• SMILES: BrCC(=O)NCC(O)C1OC(n2c3ncnc(N)c3nc2)C(O)C1O
• InChI: InChI=1/C13H17BrN6O5/c14-1-6(22)16-2-5(21)10-8(23)9(24)13(25-10)20-4-19-7-11(15)17-3-18-12(7)20/h3-5,8-10,13,21,23-24H,1-2H2,(H,16,22)(H2,15,17,18)/t5-,8+,9+,10+,13+/m1/s1

Potential Energy
Epot(MMFF94)=105.491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.22 g/mol
• logS: -2.22878
• SlogP: -2.0048
• Reactive groups: 1

Topological Properties

• Globularity: 0.0663394
• Sterimol/B1: 2.14598
• Sterimol/B2: 4.9779
• Sterimol/B3: 5.0133
• Sterimol/B4: 5.47252
• Sterimol/L: 17.7904

Surface and Volume Properties

• Accessible surface: 604.795
• Positive charged surface: 407.424
• Negative charged surface: 197.372
• Volume: 316
• Hydrophobic surface: 205.156
• Hydrophilic surface: 399.639

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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