NCID-ZINC01604230

MMsINC code: MMs02256730

• Type: Neutral
• Formula: C₁₉H₁₉IN₈O₅
• SMILES: Ic1cc(ccc1NCc1nc2c(nc(nc2N)N)nc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C19H19IN8O5/c20-10-5-8(17(31)26-12(18(32)33)3-4-13(29)30)1-2-11(10)23-6-9-7-24-16-14(25-9)15(21)27-19(22)28-16/h1-2,5,7,12,23H,3-4,6H2,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=85.4071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.316 g/mol
• logS: -4.10906
• SlogP: 1.1151
• Reactive groups: 0

Topological Properties

• Globularity: 0.0322805
• Sterimol/B1: 2.30684
• Sterimol/B2: 2.66574
• Sterimol/B3: 6.05859
• Sterimol/B4: 7.97662
• Sterimol/L: 21.4007

Surface and Volume Properties

• Accessible surface: 765.581
• Positive charged surface: 444.877
• Negative charged surface: 320.704
• Volume: 408.25
• Hydrophobic surface: 317.075
• Hydrophilic surface: 448.506

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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: 3
• Oprea's lead like rule: 0