NCID-ZINC01579952

MMsINC code: MMs02237650

• Type: Neutral
• Formula: C₂₀H₂₁N₇O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCc2nc3c(nc(nc3N)N)cc2)cc1)CCC(O)=O
• InChI: InChI=1/C20H21N7O5/c21-17-16-13(26-20(22)27-17)6-5-12(24-16)9-23-11-3-1-10(2-4-11)18(30)25-14(19(31)32)7-8-15(28)29/h1-6,14,23H,7-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=71.5119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.432 g/mol
• logS: -3.13862
• SlogP: 1.1155
• Reactive groups: 0

Topological Properties

• Globularity: 0.0379079
• Sterimol/B1: 2.36282
• Sterimol/B2: 2.90699
• Sterimol/B3: 5.38282
• Sterimol/B4: 7.84049
• Sterimol/L: 21.5474

Surface and Volume Properties

• Accessible surface: 732.512
• Positive charged surface: 467.925
• Negative charged surface: 264.587
• Volume: 385.75
• Hydrophobic surface: 294.362
• Hydrophilic surface: 438.15

Pharmacophoric Properties

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