PUBCHEM-ZINC04513820

MMsINC code: MMs03127073

• Type: Neutral
• Formula: C₁₀H₁₅N₆O₆P
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)(=O)N
• InChI: InChI=1/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=11.8893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.24 g/mol
• logS: -0.9268
• SlogP: -2.8713
• Reactive groups: 0

Topological Properties

• Globularity: 0.0673217
• Sterimol/B1: 2.14324
• Sterimol/B2: 4.45196
• Sterimol/B3: 5.15811
• Sterimol/B4: 5.18675
• Sterimol/L: 16.5382

Surface and Volume Properties

• Accessible surface: 554.679
• Positive charged surface: 401.06
• Negative charged surface: 153.619
• Volume: 269
• Hydrophobic surface: 147.443
• Hydrophilic surface: 407.236

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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