PUBCHEM-ZINC05842616

MMsINC code: MMs03411627

• Type: Neutral
• Formula: C₁₉H₁₆N₃O₅-
• SMILES: O=C1C(=CC(=[N+]([O-])[O-])C=C1C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
• InChI: InChI=1/C19H16N3O5/c1-9-6-10(22(26)27)7-13(18(9)23)17-16-12(8-15(21-17)19(24)25)11-4-2-3-5-14(11)20-16/h2-7,15,17,20-21H,8H2,1H3,(H-,23,24,25,26,27)/q-1/t15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=118.13 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.353 g/mol
• logS: -4.48936
• SlogP: 1.80787
• Reactive groups: 1

Topological Properties

• Globularity: 0.226468
• Sterimol/B1: 2.3754
• Sterimol/B2: 3.7365
• Sterimol/B3: 7.13409
• Sterimol/B4: 7.22663
• Sterimol/L: 14.6751

Surface and Volume Properties

• Accessible surface: 574.765
• Positive charged surface: 297.352
• Negative charged surface: 272.736
• Volume: 319.875
• Hydrophobic surface: 357.755
• Hydrophilic surface: 217.01

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• 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: 1