SIAL-ZINC04556604

MMsINC code: MMs03922695

• Type: Neutral
• Formula: C₉H₁₂IN₂O₉P
• SMILES: IC1=CN(C2OC(COP(O)(O)=O)C(O)C2O)C(=O)NC1=O
• InChI: InChI=1/C9H12IN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5+,6+,8+/m0/s1

Potential Energy
Epot(MMFF94)=-12.5565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.078 g/mol
• logS: -1.53305
• SlogP: -2.5907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0905996
• Sterimol/B1: 3.36167
• Sterimol/B2: 3.55388
• Sterimol/B3: 5.17579
• Sterimol/B4: 6.78141
• Sterimol/L: 13.2856

Surface and Volume Properties

• Accessible surface: 533.998
• Positive charged surface: 252.496
• Negative charged surface: 281.502
• Volume: 269.25
• Hydrophobic surface: 187.779
• Hydrophilic surface: 346.219

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: 0