PUBCHEM-ZINC03870692

MMsINC code: MMs03079800

• 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)=-23.023 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: 0.129012
• Sterimol/B1: 2.52911
• Sterimol/B2: 3.33859
• Sterimol/B3: 4.47446
• Sterimol/B4: 6.44319
• Sterimol/L: 14.5561

Surface and Volume Properties

• Accessible surface: 503.136
• Positive charged surface: 335.563
• Negative charged surface: 167.573
• Volume: 249.25
• Hydrophobic surface: 170.642
• Hydrophilic surface: 332.494

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