NCID-ZINC01529414

MMsINC code: MMs02218750

• Type: Neutral
• Formula: C₁₀H₁₂N₅O₆P
• SMILES: P1(OC2C(O1)C(OC2CO)n1c2ncnc(N)c2nc1)(O)=O
• InChI: InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(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)=37.8742 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: 0.159827
• Sterimol/B1: 2.41418
• Sterimol/B2: 4.85961
• Sterimol/B3: 5.1014
• Sterimol/B4: 6.32252
• Sterimol/L: 13.7221

Surface and Volume Properties

• Accessible surface: 496.115
• Positive charged surface: 349.269
• Negative charged surface: 146.846
• Volume: 248.75
• Hydrophobic surface: 165.33
• Hydrophilic surface: 330.785

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