PUBCHEM-ZINC05580820

MMsINC code: MMs03313318

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=27.3617 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: 0.0433208
• Sterimol/B1: 2.14071
• Sterimol/B2: 2.20497
• Sterimol/B3: 4.56691
• Sterimol/B4: 8.66286
• Sterimol/L: 16.6838

Surface and Volume Properties

• Accessible surface: 614.617
• Positive charged surface: 390.556
• Negative charged surface: 224.061
• Volume: 313
• Hydrophobic surface: 273.823
• Hydrophilic surface: 340.794

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