IBS-ZINC02348437

MMsINC code: MMs01839580

• Type: Neutral
• Formula: C₂₀H₂₅N₇O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NN\C(=C\Oc1ccc(OC)cc1)\C
• InChI: InChI=1/C20H25N7O6/c1-10(8-32-12-5-3-11(31-2)4-6-12)25-26-20-24-14-17(21)22-9-23-18(14)27(20)19-16(30)15(29)13(7-28)33-19/h3-6,8-9,13,15-16,19,25,28-30H,7H2,1-2H3,(H,24,26)(H2,21,22,23)/b10-8-/t13-,15-,16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=158.916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.463 g/mol
• logS: -3.02565
• SlogP: -0.0191
• Reactive groups: 0

Topological Properties

• Globularity: 0.394377
• Sterimol/B1: 2.2668
• Sterimol/B2: 5.31881
• Sterimol/B3: 8.24342
• Sterimol/B4: 10.2735
• Sterimol/L: 15.7564

Surface and Volume Properties

• Accessible surface: 708.003
• Positive charged surface: 528.652
• Negative charged surface: 179.35
• Volume: 408.5
• Hydrophobic surface: 402.193
• Hydrophilic surface: 305.81

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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