IBS-ZINC02107543

MMsINC code: MMs01786767

• Type: Neutral
• Formula: C₂₀H₂₄N₈O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NN\C(=C\Oc1ccccc1C(=O)N)\C
• InChI: InChI=1/C20H24N8O6/c1-9(7-33-11-5-3-2-4-10(11)17(22)32)26-27-20-25-13-16(21)23-8-24-18(13)28(20)19-15(31)14(30)12(6-29)34-19/h2-5,7-8,12,14-15,19,26,29-31H,6H2,1H3,(H2,22,32)(H,25,27)(H2,21,23,24)/b9-7-/t12-,14-,15-,19-/m0/s1

Potential Energy
Epot(MMFF94)=145.173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.462 g/mol
• logS: -3.22739
• SlogP: -0.9288
• Reactive groups: 0

Topological Properties

• Globularity: 0.0476328
• Sterimol/B1: 2.70444
• Sterimol/B2: 3.6364
• Sterimol/B3: 4.7175
• Sterimol/B4: 10.2998
• Sterimol/L: 17.1608

Surface and Volume Properties

• Accessible surface: 717.783
• Positive charged surface: 486.916
• Negative charged surface: 230.867
• Volume: 411.625
• Hydrophobic surface: 327.521
• Hydrophilic surface: 390.262

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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