PUBCHEM-ZINC05842626

MMsINC code: MMs03411634

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=111.631 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: 0.150857
• Sterimol/B1: 3.59016
• Sterimol/B2: 4.6034
• Sterimol/B3: 4.912
• Sterimol/B4: 7.00563
• Sterimol/L: 14.8225

Surface and Volume Properties

• Accessible surface: 572.709
• Positive charged surface: 280.391
• Negative charged surface: 286.92
• Volume: 320
• Hydrophobic surface: 340.245
• Hydrophilic surface: 232.464

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