NCID-ZINC01761050

MMsINC code: MMs02367312

• Type: Neutral
• Formula: C₁₈H₁₉N₉O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCc2nc3c(nc(nc3N)N)nn2)cc1)CCC(O)=O
• InChI: InChI=1/C18H19N9O5/c19-14-13-15(25-18(20)24-14)27-26-11(23-13)7-21-9-3-1-8(2-4-9)16(30)22-10(17(31)32)5-6-12(28)29/h1-4,10,21H,5-7H2,(H,22,30)(H,28,29)(H,31,32)(H4,19,20,24,25,27)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=81.6203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.408 g/mol
• logS: -3.26328
• SlogP: -0.0945
• Reactive groups: 0

Topological Properties

• Globularity: 0.0367954
• Sterimol/B1: 2.25736
• Sterimol/B2: 3.4089
• Sterimol/B3: 5.67292
• Sterimol/B4: 7.26944
• Sterimol/L: 21.5687

Surface and Volume Properties

• Accessible surface: 721.441
• Positive charged surface: 443.528
• Negative charged surface: 277.913
• Volume: 373.375
• Hydrophobic surface: 222.388
• Hydrophilic surface: 499.053

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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