NCID-ZINC01558084

MMsINC code: MMs02221160

• Type: Neutral
• Formula: C₁₉H₂₀N₈O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)NN
• InChI: InChI=1/C19H20N8O6/c20-27-19-25-15-14(17(31)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(30)24-12(18(32)33)5-6-13(28)29/h1-4,8,12,21H,5-7,20H2,(H,24,30)(H,28,29)(H,32,33)(H2,22,25,26,27,31)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=113.033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.419 g/mol
• logS: -2.00527
• SlogP: -0.4029
• Reactive groups: 0

Topological Properties

• Globularity: 0.0305878
• Sterimol/B1: 2.28921
• Sterimol/B2: 2.65845
• Sterimol/B3: 5.23572
• Sterimol/B4: 8.02057
• Sterimol/L: 22.5062

Surface and Volume Properties

• Accessible surface: 739.979
• Positive charged surface: 465.652
• Negative charged surface: 274.328
• Volume: 387.625
• Hydrophobic surface: 263.085
• Hydrophilic surface: 476.894

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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