PUBCHEM-ZINC05483952

MMsINC code: MMs03282728

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC=NC(=O)c2nc1NCc1ccccc1
• InChI: InChI=1/C17H19N5O5/c23-7-10-12(24)13(25)16(27-10)22-14-11(15(26)20-8-19-14)21-17(22)18-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,23-25H,6-7H2,(H,18,21)(H,19,20,26)/t10-,12-,13+,16+/m0/s1

Potential Energy
Epot(MMFF94)=117.161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.369 g/mol
• logS: -2.78083
• SlogP: 0.0626
• Reactive groups: 0

Topological Properties

• Globularity: 0.0814654
• Sterimol/B1: 3.50333
• Sterimol/B2: 3.89106
• Sterimol/B3: 4.03118
• Sterimol/B4: 7.59908
• Sterimol/L: 16.0326

Surface and Volume Properties

• Accessible surface: 599.095
• Positive charged surface: 385.759
• Negative charged surface: 213.336
• Volume: 327.5
• Hydrophobic surface: 325.752
• Hydrophilic surface: 273.343

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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