NCID-ZINC05085366

MMsINC code: MMs02438788

• Type: Ionized
• Formula: C₁₆H₁₄N₃O₆-
• SMILES: O1C(CO)C(O)C([O-])C1N1C=Nc2oc(nc2C1=O)-c1ccccc1
• InChI: InChI=1/C16H14N3O6/c20-6-9-11(21)12(22)16(24-9)19-7-17-14-10(15(19)23)18-13(25-14)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,20-21H,6H2/q-1/t9-,11+,12-,16-/m0/s1

Potential Energy
Epot(MMFF94)=56.2028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.303 g/mol
• logS: -3.58222
• SlogP: 0.3344
• Reactive groups: 0

Topological Properties

• Globularity: 0.0301852
• Sterimol/B1: 3.17922
• Sterimol/B2: 3.39706
• Sterimol/B3: 4.03051
• Sterimol/B4: 5.27057
• Sterimol/L: 16.8756

Surface and Volume Properties

• Accessible surface: 535.835
• Positive charged surface: 318.008
• Negative charged surface: 217.827
• Volume: 290.25
• Hydrophobic surface: 315.549
• Hydrophilic surface: 220.286

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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