PUBCHEM-ZINC04824990

MMsINC code: MMs03175918

• Type: Neutral
• Formula: C₁₂H₁₄BrN₅O₅
• SMILES: Brc1nc2c(ncnc2N)n1C1OC(COC(=O)C)C(O)C1O
• InChI: InChI=1/C12H14BrN5O5/c1-4(19)22-2-5-7(20)8(21)11(23-5)18-10-6(17-12(18)13)9(14)15-3-16-10/h3,5,7-8,11,20-21H,2H2,1H3,(H2,14,15,16)/t5-,7+,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=89.7048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.178 g/mol
• logS: -3.27288
• SlogP: -0.5512
• Reactive groups: 0

Topological Properties

• Globularity: 0.141294
• Sterimol/B1: 2.18196
• Sterimol/B2: 4.21593
• Sterimol/B3: 4.30173
• Sterimol/B4: 8.02255
• Sterimol/L: 13.533

Surface and Volume Properties

• Accessible surface: 556.688
• Positive charged surface: 346.332
• Negative charged surface: 210.356
• Volume: 284.625
• Hydrophobic surface: 271.106
• Hydrophilic surface: 285.582

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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