PUBCHEM-ZINC03871275

MMsINC code: MMs03080347

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=-14.3036 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: 0.119809
• Sterimol/B1: 4.28533
• Sterimol/B2: 4.83252
• Sterimol/B3: 5.02445
• Sterimol/B4: 5.05214
• Sterimol/L: 15.7218

Surface and Volume Properties

• Accessible surface: 575.236
• Positive charged surface: 321.382
• Negative charged surface: 253.854
• Volume: 296.25
• Hydrophobic surface: 150.666
• Hydrophilic surface: 424.57

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