PUBCHEM-ZINC03871276

MMsINC code: MMs03080349

• 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)=-0.554417 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: 0.212517
• Sterimol/B1: 3.32789
• Sterimol/B2: 4.6005
• Sterimol/B3: 5.19907
• Sterimol/B4: 5.80671
• Sterimol/L: 13.1636

Surface and Volume Properties

• Accessible surface: 568.002
• Positive charged surface: 298.296
• Negative charged surface: 269.706
• Volume: 297
• Hydrophobic surface: 164.095
• Hydrophilic surface: 403.907

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