NCID-ZINC01716541

MMsINC code: MMs02342142

• Type: Neutral
• Formula: C₁₈H₂₀N₈O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCc2[nH]c3nc(nc(N)c3n2)N)cc1)CCC(O)=O
• InChI: InChI=1/C18H20N8O5/c19-14-13-15(26-18(20)25-14)24-11(23-13)7-21-9-3-1-8(2-4-9)16(29)22-10(17(30)31)5-6-12(27)28/h1-4,10,21H,5-7H2,(H,22,29)(H,27,28)(H,30,31)(H5,19,20,23,24,25,26)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=46.3472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.409 g/mol
• logS: -3.44438
• SlogP: 0.4436
• Reactive groups: 0

Topological Properties

• Globularity: 0.033217
• Sterimol/B1: 2.28115
• Sterimol/B2: 2.99428
• Sterimol/B3: 5.26293
• Sterimol/B4: 7.6763
• Sterimol/L: 21.1132

Surface and Volume Properties

• Accessible surface: 715.45
• Positive charged surface: 473.639
• Negative charged surface: 241.811
• Volume: 369.25
• Hydrophobic surface: 246.43
• Hydrophilic surface: 469.02

Pharmacophoric Properties

• Hydrogen bond donors: 11
• 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