IFLAB-ZINC04340314

MMsINC code: MMs02044281

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1Nc1ccc(cc1)C
• InChI: InChI=1/C17H19N5O5/c1-8-2-4-9(5-3-8)20-17-21-11-14(18-7-19-15(11)26)22(17)16-13(25)12(24)10(6-23)27-16/h2-5,7,10,12-13,16,23-25H,6H2,1H3,(H,20,21)(H,18,19,26)/t10-,12+,13+,16+/m0/s1

Potential Energy
Epot(MMFF94)=126.81 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.369 g/mol
• logS: -3.31071
• SlogP: 0.04532
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719434
• Sterimol/B1: 3.14884
• Sterimol/B2: 4.12895
• Sterimol/B3: 5.5886
• Sterimol/B4: 6.85695
• Sterimol/L: 15.2064

Surface and Volume Properties

• Accessible surface: 597.089
• Positive charged surface: 406.972
• Negative charged surface: 190.117
• Volume: 326.375
• Hydrophobic surface: 333.721
• Hydrophilic surface: 263.368

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