NCID-ZINC01763930

MMsINC code: MMs02368743

• Type: Neutral
• Formula: C₁₈H₁₉N₉O₅
• SMILES: OC(=O)C(NC(=O)c1ncc(NCc2nc3c(nc(nc3N)N)nc2)cc1)CCC(O)=O
• InChI: InChI=1/C18H19N9O5/c19-14-13-15(27-18(20)26-14)23-7-9(24-13)6-21-8-1-2-10(22-5-8)16(30)25-11(17(31)32)3-4-12(28)29/h1-2,5,7,11,21H,3-4,6H2,(H,25,30)(H,28,29)(H,31,32)(H4,19,20,23,26,27)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=92.0463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.408 g/mol
• logS: -2.01232
• SlogP: -0.0945
• Reactive groups: 0

Topological Properties

• Globularity: 0.0368852
• Sterimol/B1: 2.48012
• Sterimol/B2: 2.69968
• Sterimol/B3: 5.26594
• Sterimol/B4: 8.05811
• Sterimol/L: 21.4945

Surface and Volume Properties

• Accessible surface: 718.439
• Positive charged surface: 488.698
• Negative charged surface: 229.741
• Volume: 374.375
• Hydrophobic surface: 243.159
• Hydrophilic surface: 475.28

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