PUBCHEM-ZINC05159565

MMsINC code: MMs03215381

• Type: Ionized
• Formula: C₉H₁₂N₃O₆P-2
• SMILES: P(OCc1cnc(C)c(O)c1C(N)C(=O)N)(=O)([O-])[O-]
• InChI: InChI=1/C9H14N3O6P/c1-4-8(13)6(7(10)9(11)14)5(2-12-4)3-18-19(15,16)17/h2,7,13H,3,10H2,1H3,(H2,11,14)(H2,15,16,17)/p-2/t7-/m0/s1

Potential Energy
Epot(MMFF94)=-2.67357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 289.184 g/mol
• logS: 0.2767
• SlogP: -2.78228
• Reactive groups: 0

Topological Properties

• Globularity: 0.173614
• Sterimol/B1: 3.1279
• Sterimol/B2: 4.21102
• Sterimol/B3: 4.62191
• Sterimol/B4: 5.21708
• Sterimol/L: 12.1938

Surface and Volume Properties

• Accessible surface: 440.497
• Positive charged surface: 239.55
• Negative charged surface: 200.947
• Volume: 224.375
• Hydrophobic surface: 167.09
• Hydrophilic surface: 273.407

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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