NCID-ZINC05940395

MMsINC code: MMs02512190

• Type: Neutral
• Formula: C₂₃H₂₇N₅O₉
• SMILES: O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1NC=1N=C(NCc2ccccc2)N(C)C(=O)C=1N=O
• InChI: InChI=1/C23H27N5O9/c1-12(29)35-16-11-34-21(19(37-14(3)31)18(16)36-13(2)30)25-20-17(27-33)22(32)28(4)23(26-20)24-10-15-8-6-5-7-9-15/h5-9,16,18-19,21,25H,10-11H2,1-4H3,(H,24,26)/t16-,18-,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=77.2113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.495 g/mol
• logS: -4.2032
• SlogP: 0.5471
• Reactive groups: 0

Topological Properties

• Globularity: 0.172823
• Sterimol/B1: 2.13011
• Sterimol/B2: 3.14209
• Sterimol/B3: 8.09206
• Sterimol/B4: 8.87731
• Sterimol/L: 19.3545

Surface and Volume Properties

• Accessible surface: 792.6
• Positive charged surface: 493.116
• Negative charged surface: 299.484
• Volume: 456.125
• Hydrophobic surface: 620.099
• Hydrophilic surface: 172.501

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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