PUBCHEM-ZINC04534174

MMsINC code: MMs03130921

• Type: Neutral
• Formula: C₉H₁₃BrN₃O₇P
• SMILES: BrC1=CN(C2OC(COP(O)(O)=O)C(O)C2)C(=O)N=C1N
• InChI: InChI=1/C9H13BrN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=-38.5386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.095 g/mol
• logS: -1.42338
• SlogP: -1.3606
• Reactive groups: 0

Topological Properties

• Globularity: 0.0730561
• Sterimol/B1: 3.23565
• Sterimol/B2: 3.76336
• Sterimol/B3: 4.66229
• Sterimol/B4: 5.79556
• Sterimol/L: 15.0263

Surface and Volume Properties

• Accessible surface: 527.765
• Positive charged surface: 276.377
• Negative charged surface: 251.388
• Volume: 266.125
• Hydrophobic surface: 212.79
• Hydrophilic surface: 314.975

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