NCID-ZINC03869451

MMsINC code: MMs02381196

• Type: Neutral
• Formula: C₁₀H₁₂N₅O₆P
• SMILES: P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2O)CO1)(O)=O
• InChI: InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=36.2221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.209 g/mol
• logS: -1.44682
• SlogP: -1.7921
• Reactive groups: 0

Topological Properties

• Globularity: 0.0863517
• Sterimol/B1: 2.49572
• Sterimol/B2: 3.52757
• Sterimol/B3: 3.97313
• Sterimol/B4: 5.50721
• Sterimol/L: 15.0275

Surface and Volume Properties

• Accessible surface: 485.558
• Positive charged surface: 331.302
• Negative charged surface: 154.256
• Volume: 249.5
• Hydrophobic surface: 166.817
• Hydrophilic surface: 318.741

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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