NCID-ZINC05923333

MMsINC code: MMs02511528

• Type: Neutral
• Formula: C₁₃H₃₄N₅O₉P₃
• SMILES: P(O)(O)(=O)CN1CCN(CCNCCN(CCNCC1)CP(O)(O)=O)CP(O)(O)=O
• InChI: InChI=1/C13H34N5O9P3/c19-28(20,21)11-16-5-1-14-3-7-17(12-29(22,23)24)9-10-18(13-30(25,26)27)8-4-15-2-6-16/h14-15H,1-13H2,(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)

Potential Energy
Epot(MMFF94)=100.021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.363 g/mol
• logS: 3.92513
• SlogP: -5.7198
• Reactive groups: 0

Topological Properties

• Globularity: 0.181745
• Sterimol/B1: 3.04014
• Sterimol/B2: 3.90448
• Sterimol/B3: 4.70793
• Sterimol/B4: 8.94294
• Sterimol/L: 16.7998

Surface and Volume Properties

• Accessible surface: 680.151
• Positive charged surface: 455.966
• Negative charged surface: 224.185
• Volume: 409.375
• Hydrophobic surface: 261.952
• Hydrophilic surface: 418.199

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0