PUBCHEM-ZINC05594599

MMsINC code: MMs03317789

• Type: Neutral
• Formula: C₁₆H₁₆N₄O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(Nc2ncccn2)cc1)CCC(O)=O
• InChI: InChI=1/C16H16N4O5/c21-13(22)7-6-12(15(24)25)20-14(23)10-2-4-11(5-3-10)19-16-17-8-1-9-18-16/h1-5,8-9,12H,6-7H2,(H,20,23)(H,21,22)(H,24,25)(H,17,18,19)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=47.9229 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.327 g/mol
• logS: -2.7313
• SlogP: 1.268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0338501
• Sterimol/B1: 3.17915
• Sterimol/B2: 3.28363
• Sterimol/B3: 4.68402
• Sterimol/B4: 5.59686
• Sterimol/L: 17.9531

Surface and Volume Properties

• Accessible surface: 590.076
• Positive charged surface: 374.52
• Negative charged surface: 215.556
• Volume: 303.125
• Hydrophobic surface: 321.691
• Hydrophilic surface: 268.385

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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