PUBCHEM-ZINC01889396

MMsINC code: MMs02828774

• Type: Neutral
• Formula: C₉H₁₃FN₃O₆P
• SMILES: P(OCC1OC(N2C=C(F)C(=NC2=O)N)CC1)(O)(O)=O
• InChI: InChI=1/C9H13FN3O6P/c10-6-3-13(9(14)12-8(6)11)7-2-1-5(19-7)4-18-20(15,16)17/h3,5,7H,1-2,4H2,(H2,11,12,14)(H2,15,16,17)/t5-,7+/m1/s1

Potential Energy
Epot(MMFF94)=-47.9218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.19 g/mol
• logS: -1.05785
• SlogP: -0.7568
• Reactive groups: 0

Topological Properties

• Globularity: 0.0536065
• Sterimol/B1: 3.05721
• Sterimol/B2: 3.27942
• Sterimol/B3: 3.5337
• Sterimol/B4: 5.81924
• Sterimol/L: 15.0156

Surface and Volume Properties

• Accessible surface: 488.526
• Positive charged surface: 289.049
• Negative charged surface: 199.477
• Volume: 233.5
• Hydrophobic surface: 205.043
• Hydrophilic surface: 283.483

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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