TIMTEC-ZINC05223146

MMsINC code: MMs03947887

• Type: Neutral
• Formula: C₁₈H₁₈N₈O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1N\N=C/1\c2c(NC\1=O)cccc2)N
• InChI: InChI=1/C18H18N8O6/c19-17-22-13-10(15(31)23-17)21-18(26(13)16-12(29)11(28)8(5-27)32-16)25-24-9-6-3-1-2-4-7(6)20-14(9)30/h1-4,8,11-12,16,27-29H,5H2,(H,21,25)(H,20,24,30)(H3,19,22,23,31)/t8-,11+,12+,16-/m0/s1

Potential Energy
Epot(MMFF94)=145.887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.392 g/mol
• logS: -3.53916
• SlogP: -1.952
• Reactive groups: 0

Topological Properties

• Globularity: 0.0986237
• Sterimol/B1: 2.54338
• Sterimol/B2: 4.83166
• Sterimol/B3: 6.13926
• Sterimol/B4: 6.59055
• Sterimol/L: 16.7966

Surface and Volume Properties

• Accessible surface: 621.436
• Positive charged surface: 403.202
• Negative charged surface: 218.234
• Volume: 360.5
• Hydrophobic surface: 223.765
• Hydrophilic surface: 397.671

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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