PUBCHEM-ZINC06537008

MMsINC code: MMs03787718

• Type: Neutral
• Formula: C₁₀H₁₆N₃O₇P
• SMILES: P(OCC1OCC(N2C=CC(=NC2=O)N)CC1O)(O)(O)=O
• InChI: InChI=1/C10H16N3O7P/c11-9-1-2-13(10(15)12-9)6-3-7(14)8(19-4-6)5-20-21(16,17)18/h1-2,6-8,14H,3-5H2,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8-/m0/s1

Potential Energy
Epot(MMFF94)=-28.7858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.226 g/mol
• logS: -0.38357
• SlogP: -2.1496
• Reactive groups: 0

Topological Properties

• Globularity: 0.0726979
• Sterimol/B1: 2.80412
• Sterimol/B2: 3.54743
• Sterimol/B3: 4.57558
• Sterimol/B4: 5.16248
• Sterimol/L: 16.6158

Surface and Volume Properties

• Accessible surface: 519.21
• Positive charged surface: 329.814
• Negative charged surface: 189.396
• Volume: 253.375
• Hydrophobic surface: 192.519
• Hydrophilic surface: 326.691

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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