PUBCHEM-ZINC06090961

MMsINC code: MMs03536919

• Type: Neutral
• Formula: C₉H₁₂BrN₂O₈P
• SMILES: BrC1=CN(C2OC(COP(O)(O)=O)C(O)C2)C(=O)NC1=O
• InChI: InChI=1/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

Potential Energy
Epot(MMFF94)=-45.9677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.079 g/mol
• logS: -1.22262
• SlogP: -1.6016
• Reactive groups: 0

Topological Properties

• Globularity: 0.11707
• Sterimol/B1: 2.78733
• Sterimol/B2: 3.88868
• Sterimol/B3: 4.83729
• Sterimol/B4: 5.66157
• Sterimol/L: 15.3015

Surface and Volume Properties

• Accessible surface: 525.234
• Positive charged surface: 259.418
• Negative charged surface: 265.816
• Volume: 260.125
• Hydrophobic surface: 218.127
• Hydrophilic surface: 307.107

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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