ALFAAESAR-ZINC04806446

MMsINC code: MMs00025075

• Type: Neutral
• Formula: C₁₀H₁₆N₅O₁₃P₃
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OP(OP(O)(O)=O)(O)=O)(O)=O
• InChI: InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=-100.716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.182 g/mol
• logS: -0.32542
• SlogP: -4.7441
• Reactive groups: 0

Topological Properties

• Globularity: 0.0753968
• Sterimol/B1: 2.68854
• Sterimol/B2: 4.04532
• Sterimol/B3: 5.02113
• Sterimol/B4: 6.92415
• Sterimol/L: 18.3552

Surface and Volume Properties

• Accessible surface: 698.243
• Positive charged surface: 413.134
• Negative charged surface: 285.109
• Volume: 346.875
• Hydrophobic surface: 123.579
• Hydrophilic surface: 574.664

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0