PUBCHEM-ZINC05131885

MMsINC code: MMs03206799

• Type: Neutral
• Formula: C₁₀H₁₁BrN₄O₆
• SMILES: Brc1nc2c(n1C1OC(CO)C(O)C1O)NC(=O)NC2=O
• InChI: InChI=1/C10H11BrN4O6/c11-9-12-3-6(13-10(20)14-7(3)19)15(9)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H2,13,14,19,20)/t2-,4-,5-,8-/m1/s1

Potential Energy
Epot(MMFF94)=65.2477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.124 g/mol
• logS: -2.15703
• SlogP: -1.3721
• Reactive groups: 0

Topological Properties

• Globularity: 0.101904
• Sterimol/B1: 3.01072
• Sterimol/B2: 3.81698
• Sterimol/B3: 4.21011
• Sterimol/B4: 5.13975
• Sterimol/L: 13.3529

Surface and Volume Properties

• Accessible surface: 478.108
• Positive charged surface: 259.023
• Negative charged surface: 219.086
• Volume: 250.75
• Hydrophobic surface: 159.018
• Hydrophilic surface: 319.09

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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