ALFAAESAR-ZINC02115188

MMsINC code: MMs00022559

• Type: Neutral
• Formula: C₁₉H₁₉N₇O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=75.5598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.404 g/mol
• logS: -2.02534
• SlogP: 0.0925
• Reactive groups: 0

Topological Properties

• Globularity: 0.030622
• Sterimol/B1: 2.22139
• Sterimol/B2: 3.09057
• Sterimol/B3: 5.31688
• Sterimol/B4: 7.51508
• Sterimol/L: 21.5968

Surface and Volume Properties

• Accessible surface: 716.167
• Positive charged surface: 446.326
• Negative charged surface: 269.84
• Volume: 379.5
• Hydrophobic surface: 264.328
• Hydrophilic surface: 451.839

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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