NCID-ZINC05492930

MMsINC code: MMs02466363

• Type: Neutral
• Formula: C₁₆H₂₁N₅O₈
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC(C(C(O)=O)(C)C)C(O)=O)c2nc1
• InChI: InChI=1/C16H21N5O8/c1-16(2,15(27)28)10(14(25)26)20-11-7-12(18-4-17-11)21(5-19-7)13-9(24)8(23)6(3-22)29-13/h4-6,8-10,13,22-24H,3H2,1-2H3,(H,25,26)(H,27,28)(H,17,18,20)/t6-,8+,9+,10-,13-/m0/s1

Potential Energy
Epot(MMFF94)=118.76 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.371 g/mol
• logS: -1.3154
• SlogP: -1.4908
• Reactive groups: 0

Topological Properties

• Globularity: 0.060956
• Sterimol/B1: 3.59811
• Sterimol/B2: 3.96127
• Sterimol/B3: 4.68015
• Sterimol/B4: 4.85354
• Sterimol/L: 17.5267

Surface and Volume Properties

• Accessible surface: 630
• Positive charged surface: 453.689
• Negative charged surface: 176.311
• Volume: 342
• Hydrophobic surface: 246.046
• Hydrophilic surface: 383.954

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0