PUBCHEM-ZINC05138458

MMsINC code: MMs03210454

• Type: Neutral
• Formula: C₁₉H₂₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(Nc3ccc(O)cc3)c2nc1)C(C)C
• InChI: InChI=1/C19H23N5O5/c1-9(2)16-22-17(21-10-3-5-11(26)6-4-10)13-18(23-16)24(8-20-13)19-15(28)14(27)12(7-25)29-19/h3-6,8-9,12,14-15,19,25-28H,7H2,1-2H3,(H,21,22,23)/t12-,14-,15-,19-/m1/s1

Potential Energy
Epot(MMFF94)=119.007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.423 g/mol
• logS: -2.896
• SlogP: 1.1059
• Reactive groups: 0

Topological Properties

• Globularity: 0.0500256
• Sterimol/B1: 2.36322
• Sterimol/B2: 2.82709
• Sterimol/B3: 5.28691
• Sterimol/B4: 7.70706
• Sterimol/L: 18.5676

Surface and Volume Properties

• Accessible surface: 662.097
• Positive charged surface: 478.054
• Negative charged surface: 184.043
• Volume: 364.125
• Hydrophobic surface: 373.028
• Hydrophilic surface: 289.069

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1