PUBCHEM-ZINC03870694

MMsINC code: MMs03079804

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₅P
• SMILES: P(OC1CC(OC1C)n1c2ncnc(N)c2nc1)(O)(O)=O
• InChI: InChI=1/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/t5-,6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=-12.6148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.226 g/mol
• logS: -1.68432
• SlogP: -0.7809
• Reactive groups: 0

Topological Properties

• Globularity: 0.140137
• Sterimol/B1: 2.5695
• Sterimol/B2: 3.66113
• Sterimol/B3: 4.35324
• Sterimol/B4: 6.66855
• Sterimol/L: 14.6309

Surface and Volume Properties

• Accessible surface: 503.065
• Positive charged surface: 340.059
• Negative charged surface: 163.006
• Volume: 248.5
• Hydrophobic surface: 167.889
• Hydrophilic surface: 335.176

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1