PUBCHEM-ZINC03871274

MMsINC code: MMs03080345

• Type: Neutral
• Formula: C₁₀H₁₃BrN₅O₈P
• SMILES: Brc1nc2c(n1C1OC(COP(O)(O)=O)C(O)C1O)N=C(NC2=O)N
• InChI: InChI=1/C10H13BrN5O8P/c11-9-13-3-6(14-10(12)15-7(3)19)16(9)8-5(18)4(17)2(24-8)1-23-25(20,21)22/h2,4-5,8,17-18H,1H2,(H2,20,21,22)(H3,12,14,15,19)/t2-,4-,5-,8+/m0/s1

Potential Energy
Epot(MMFF94)=21.8386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.119 g/mol
• logS: -2.14537
• SlogP: -2.911
• Reactive groups: 0

Topological Properties

• Globularity: 0.0660223
• Sterimol/B1: 3.33155
• Sterimol/B2: 3.34697
• Sterimol/B3: 4.11689
• Sterimol/B4: 5.42775
• Sterimol/L: 16.0978

Surface and Volume Properties

• Accessible surface: 556.745
• Positive charged surface: 317.468
• Negative charged surface: 239.278
• Volume: 293.375
• Hydrophobic surface: 162.674
• Hydrophilic surface: 394.071

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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