IBS-ZINC01878819

MMsINC code: MMs01779603

• Type: Neutral
• Formula: C₂₀H₁₆N₆O₄
• SMILES: O=C/1Nc2c(cccc2)\C\1=N/NC(=O)CCC(=O)N\N=C\1/c2c(NC/1=O)cccc2
• InChI: InChI=1/C20H16N6O4/c27-15(23-25-17-11-5-1-3-7-13(11)21-19(17)29)9-10-16(28)24-26-18-12-6-2-4-8-14(12)22-20(18)30/h1-8H,9-10H2,(H,23,27)(H,24,28)(H,21,25,29)(H,22,26,30)

Potential Energy
Epot(MMFF94)=152.375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.386 g/mol
• logS: -5.01326
• SlogP: 0.7118
• Reactive groups: 0

Topological Properties

• Globularity: 0.00263562
• Sterimol/B1: 2.41738
• Sterimol/B2: 2.59124
• Sterimol/B3: 2.66522
• Sterimol/B4: 7.28763
• Sterimol/L: 22.2383

Surface and Volume Properties

• Accessible surface: 680.33
• Positive charged surface: 386.643
• Negative charged surface: 293.687
• Volume: 356
• Hydrophobic surface: 389.673
• Hydrophilic surface: 290.657

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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