NCID-ZINC05574854

MMsINC code: MMs02477205

• Type: Neutral
• Formula: C₁₆H₁₆N₆O₅
• SMILES: O1C(CN=[N+]=[N-])C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)c1ccccc1
• InChI: InChI=1/C16H16N6O5/c17-21-18-8-10-12(23)13(24)15(27-10)22-7-6-11(20-16(22)26)19-14(25)9-4-2-1-3-5-9/h1-7,10,12-13,15,23-24H,8H2,(H,19,20,25,26)/t10-,12+,13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=98.5144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.341 g/mol
• logS: -2.49029
• SlogP: 0.5212
• Reactive groups: 1

Topological Properties

• Globularity: 0.0261817
• Sterimol/B1: 3.4934
• Sterimol/B2: 3.68861
• Sterimol/B3: 5.33528
• Sterimol/B4: 5.81432
• Sterimol/L: 18.3876

Surface and Volume Properties

• Accessible surface: 602.348
• Positive charged surface: 327.064
• Negative charged surface: 275.284
• Volume: 317.875
• Hydrophobic surface: 343.063
• Hydrophilic surface: 259.285

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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