PUBCHEM-ZINC05930304

MMsINC code: MMs03449026

• Type: Ionized
• Formula: C₁₀H₁₁N₃O₇P-3
• SMILES: P(OCc1cnc(C)c(O)c1/C(=N\CC(=O)[O-])/N)(=O)([O-])[O-]
• InChI: InChI=1/C10H14N3O7P/c1-5-9(16)8(10(11)13-3-7(14)15)6(2-12-5)4-20-21(17,18)19/h2,16H,3-4H2,1H3,(H2,11,13)(H,14,15)(H2,17,18,19)/p-3

Potential Energy
Epot(MMFF94)=25.4318 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.186 g/mol
• logS: -0.383
• SlogP: -3.90768
• Reactive groups: 0

Topological Properties

• Globularity: 0.0788074
• Sterimol/B1: 2.26878
• Sterimol/B2: 3.19739
• Sterimol/B3: 3.27845
• Sterimol/B4: 8.58139
• Sterimol/L: 14.3232

Surface and Volume Properties

• Accessible surface: 483.163
• Positive charged surface: 228.071
• Negative charged surface: 255.092
• Volume: 244.75
• Hydrophobic surface: 198.861
• Hydrophilic surface: 284.302

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 5
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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