SIAL-ZINC04533552

MMsINC code: MMs03918761

• Type: Neutral
• Formula: C₁₀H₁₃N₄O₈P
• SMILES: P(OC1C(O)C(OC1CO)n1c2N=CNC(=O)c2nc1)(O)(O)=O
• InChI: InChI=1/C10H13N4O8P/c15-1-4-7(22-23(18,19)20)6(16)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6+,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=13.4763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.208 g/mol
• logS: -0.40231
• SlogP: -2.9599
• Reactive groups: 0

Topological Properties

• Globularity: 0.113176
• Sterimol/B1: 2.41275
• Sterimol/B2: 4.27668
• Sterimol/B3: 5.10236
• Sterimol/B4: 5.55194
• Sterimol/L: 14.4496

Surface and Volume Properties

• Accessible surface: 514.106
• Positive charged surface: 329.599
• Negative charged surface: 184.507
• Volume: 259.875
• Hydrophobic surface: 155.795
• Hydrophilic surface: 358.311

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• 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: 1