PUBCHEM-ZINC04823604

MMsINC code: MMs03175497

• Type: Neutral
• Formula: C₁₆H₁₆N₆O₅
• SMILES: O1C(COC(=O)c2cccnc2)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C16H16N6O5/c17-13-10-14(20-6-19-13)22(7-21-10)15-12(24)11(23)9(27-15)5-26-16(25)8-2-1-3-18-4-8/h1-4,6-7,9,11-12,15,23-24H,5H2,(H2,17,19,20)/t9-,11+,12+,15-/m1/s1

Potential Energy
Epot(MMFF94)=108.887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.341 g/mol
• logS: -2.08315
• SlogP: -0.6248
• Reactive groups: 0

Topological Properties

• Globularity: 0.0669108
• Sterimol/B1: 3.00585
• Sterimol/B2: 3.17744
• Sterimol/B3: 4.26199
• Sterimol/B4: 6.83459
• Sterimol/L: 17.7954

Surface and Volume Properties

• Accessible surface: 611.956
• Positive charged surface: 465.597
• Negative charged surface: 146.36
• Volume: 317.875
• Hydrophobic surface: 329.101
• Hydrophilic surface: 282.855

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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