NCID-ZINC01684466

MMsINC code: MMs02317877

• Type: Ionized
• Formula: C₁₈H₁₂N₄O₆-2
• SMILES: O=C([O-])c1ccccc1\C=N\NC(=O)C(=O)N\N=C\c1ccccc1C(=O)[O-]
• InChI: InChI=1/C18H14N4O6/c23-15(21-19-9-11-5-1-3-7-13(11)17(25)26)16(24)22-20-10-12-6-2-4-8-14(12)18(27)28/h1-10H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/p-2/b19-9+,20-10+

Potential Energy
Epot(MMFF94)=102.655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.316 g/mol
• logS: -4.40966
• SlogP: -1.986
• Reactive groups: 0

Topological Properties

• Globularity: 0.0029941
• Sterimol/B1: 2.097
• Sterimol/B2: 2.86501
• Sterimol/B3: 3.17637
• Sterimol/B4: 6.79753
• Sterimol/L: 20.9282

Surface and Volume Properties

• Accessible surface: 646.501
• Positive charged surface: 295.766
• Negative charged surface: 350.734
• Volume: 329.25
• Hydrophobic surface: 319.02
• Hydrophilic surface: 327.481

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1