CHEMBRIDGE-ZINC01081585

MMsINC code: MMs00659499

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=CNC(=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)=94.5463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.369 g/mol
• logS: -2.78083
• SlogP: -0.1282
• Reactive groups: 0

Topological Properties

• Globularity: 0.118186
• Sterimol/B1: 3.95368
• Sterimol/B2: 4.05513
• Sterimol/B3: 4.49483
• Sterimol/B4: 8.42429
• Sterimol/L: 14.8135

Surface and Volume Properties

• Accessible surface: 621.47
• Positive charged surface: 422.508
• Negative charged surface: 198.962
• Volume: 329.625
• Hydrophobic surface: 335.058
• Hydrophilic surface: 286.412

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