SIAL-ZINC04543589

MMsINC code: MMs03921561

• Type: Neutral
• Formula: C₉H₁₄N₃O₇P
• SMILES: P(OC1CC(OC1CO)N1C=CC(=NC1=O)N)(O)(O)=O
• InChI: InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8-/m1/s1

Potential Energy
Epot(MMFF94)=-43.4088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.199 g/mol
• logS: -0.2643
• SlogP: -2.1921
• Reactive groups: 0

Topological Properties

• Globularity: 0.111727
• Sterimol/B1: 3.11146
• Sterimol/B2: 4.08039
• Sterimol/B3: 4.26635
• Sterimol/B4: 5.59524
• Sterimol/L: 14.3935

Surface and Volume Properties

• Accessible surface: 483.043
• Positive charged surface: 291.665
• Negative charged surface: 191.379
• Volume: 236.375
• Hydrophobic surface: 161.512
• Hydrophilic surface: 321.531

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