NCID-ZINC01602921

MMsINC code: MMs02255671

• Type: Neutral
• Formula: C₁₆H₁₇N₅O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(Nc2nc(ncc2)N)cc1)CCC(O)=O
• InChI: InChI=1/C16H17N5O5/c17-16-18-8-7-12(21-16)19-10-3-1-9(2-4-10)14(24)20-11(15(25)26)5-6-13(22)23/h1-4,7-8,11H,5-6H2,(H,20,24)(H,22,23)(H,25,26)(H3,17,18,19,21)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=26.773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.342 g/mol
• logS: -2.76344
• SlogP: 0.8502
• Reactive groups: 0

Topological Properties

• Globularity: 0.121771
• Sterimol/B1: 2.46694
• Sterimol/B2: 3.7188
• Sterimol/B3: 5.48811
• Sterimol/B4: 7.41427
• Sterimol/L: 16.6205

Surface and Volume Properties

• Accessible surface: 613.749
• Positive charged surface: 388.317
• Negative charged surface: 225.432
• Volume: 314.75
• Hydrophobic surface: 274.37
• Hydrophilic surface: 339.379

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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