NCID-ZINC05496661

MMsINC code: MMs02468038

• Type: Neutral
• Formula: C₁₃H₂₀N₅O₈P
• SMILES: P(O)(O)(=O)C(NC=1NC(=O)c2ncn(c2N=1)C1OC(CO)C(O)C1O)(C)C
• InChI: InChI=1/C13H20N5O8P/c1-13(2,27(23,24)25)17-12-15-9-6(10(22)16-12)14-4-18(9)11-8(21)7(20)5(3-19)26-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H2,23,24,25)(H2,15,16,17,22)/t5-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=77.647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.304 g/mol
• logS: -0.60053
• SlogP: -3.2458
• Reactive groups: 0

Topological Properties

• Globularity: 0.07752
• Sterimol/B1: 2.6848
• Sterimol/B2: 3.18103
• Sterimol/B3: 4.62401
• Sterimol/B4: 7.78416
• Sterimol/L: 16.0843

Surface and Volume Properties

• Accessible surface: 579.579
• Positive charged surface: 368.706
• Negative charged surface: 210.873
• Volume: 321.25
• Hydrophobic surface: 180.207
• Hydrophilic surface: 399.372

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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