BACHEM-ZINC02384989

MMsINC code: MMs00482941

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₅
• SMILES: OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CCC(O)=O
• InChI: InChI=1/C16H19N3O5/c17-11(7-9-8-18-12-4-2-1-3-10(9)12)15(22)19-13(16(23)24)5-6-14(20)21/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=60.1016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.344 g/mol
• logS: -1.64911
• SlogP: 0.47187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0754979
• Sterimol/B1: 2.7983
• Sterimol/B2: 3.94609
• Sterimol/B3: 4.52497
• Sterimol/B4: 5.83096
• Sterimol/L: 16.8518

Surface and Volume Properties

• Accessible surface: 576.655
• Positive charged surface: 341.721
• Negative charged surface: 232.138
• Volume: 303.375
• Hydrophobic surface: 279.461
• Hydrophilic surface: 297.194

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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