NCID-ZINC01745462

MMsINC code: MMs02360611

• Type: Neutral
• Formula: C₂₀H₁₈N₈O₆
• SMILES: O=C1N(Cc2nc3c(nc(nc3N)N)nc12)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H18N8O6/c21-15-14-16(27-20(22)26-15)25-13-11(23-14)7-28(18(13)32)9-3-1-8(2-4-9)17(31)24-10(19(33)34)5-6-12(29)30/h1-4,10H,5-7H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,27)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=100.276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.414 g/mol
• logS: -3.6925
• SlogP: 0.0588
• Reactive groups: 0

Topological Properties

• Globularity: 0.028842
• Sterimol/B1: 2.39647
• Sterimol/B2: 3.08731
• Sterimol/B3: 4.71497
• Sterimol/B4: 7.84076
• Sterimol/L: 21.6533

Surface and Volume Properties

• Accessible surface: 725.769
• Positive charged surface: 450.878
• Negative charged surface: 274.89
• Volume: 385.75
• Hydrophobic surface: 227.618
• Hydrophilic surface: 498.151

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0