NCID-ZINC05544338

MMsINC code: MMs02473277

• Type: Neutral
• Formula: C₁₉H₂₄N₈O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCC2N=C3C(NC(=NC3N)N)=NC2)cc1)CCC(O)=O
• InChI: InChI=1/C19H24N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,11-12,15,22H,5-8,20H2,(H,25,30)(H,28,29)(H,31,32)(H3,21,23,26,27)/t11-,12-,15+/m1/s1

Potential Energy
Epot(MMFF94)=70.5227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.452 g/mol
• logS: -2.39536
• SlogP: -1.4293
• Reactive groups: 0

Topological Properties

• Globularity: 0.054118
• Sterimol/B1: 2.36021
• Sterimol/B2: 2.48973
• Sterimol/B3: 6.22311
• Sterimol/B4: 8.39691
• Sterimol/L: 21.4482

Surface and Volume Properties

• Accessible surface: 739.448
• Positive charged surface: 502.792
• Negative charged surface: 236.656
• Volume: 390.25
• Hydrophobic surface: 299.777
• Hydrophilic surface: 439.671

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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