SIAL-ZINC04536480

MMsINC code: MMs03919410

• Type: Neutral
• Formula: C₉H₁₄N₃O₈P
• SMILES: P(OC1C(O)C(OC1N1C=CC(=NC1=O)N)CO)(O)(O)=O
• InChI: InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=-12.8477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.198 g/mol
• logS: 0.14001
• SlogP: -3.2213
• Reactive groups: 0

Topological Properties

• Globularity: 0.0950564
• Sterimol/B1: 3.18521
• Sterimol/B2: 3.59582
• Sterimol/B3: 5.47542
• Sterimol/B4: 6.13066
• Sterimol/L: 13.2959

Surface and Volume Properties

• Accessible surface: 486.225
• Positive charged surface: 298.534
• Negative charged surface: 187.691
• Volume: 242.5
• Hydrophobic surface: 131.75
• Hydrophilic surface: 354.475

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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