PUBCHEM-ZINC03871104

MMsINC code: MMs03080201

• 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)=-40.6201 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: 0.0894641
• Sterimol/B1: 3.41899
• Sterimol/B2: 3.48605
• Sterimol/B3: 4.78203
• Sterimol/B4: 6.44792
• Sterimol/L: 13.2565

Surface and Volume Properties

• Accessible surface: 519.827
• Positive charged surface: 254.835
• Negative charged surface: 264.992
• Volume: 258.125
• Hydrophobic surface: 205.465
• Hydrophilic surface: 314.362

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