PUBCHEM-ZINC05955122

MMsINC code: MMs03458904

• Type: Neutral
• Formula: C₁₃H₁₇N₆O₄-
• SMILES: O=C([O-])C(NCNC(Cc1[nH+]c[nH]c1)C(=O)[O-])Cc1nc[nH]c1
• InChI: InChI=1/C13H18N6O4/c20-12(21)10(1-8-3-14-5-16-8)18-7-19-11(13(22)23)2-9-4-15-6-17-9/h3-6,10-11,18-19H,1-2,7H2,(H,14,16)(H,15,17)(H,20,21)(H,22,23)/p-1/t10-,11+

Potential Energy
Epot(MMFF94)=22.9484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.317 g/mol
• logS: -0.49113
• SlogP: -4.28926
• Reactive groups: 0

Topological Properties

• Globularity: 0.118752
• Sterimol/B1: 3.83503
• Sterimol/B2: 3.93474
• Sterimol/B3: 4.74694
• Sterimol/B4: 6.25282
• Sterimol/L: 13.6333

Surface and Volume Properties

• Accessible surface: 500.636
• Positive charged surface: 357.419
• Negative charged surface: 143.217
• Volume: 279.625
• Hydrophobic surface: 217.37
• Hydrophilic surface: 283.266

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 4
• Basic groups: 2
• 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: 0