PUBCHEM-ZINC05542889

MMsINC code: MMs03302585

• Type: Neutral
• Formula: C₉H₁₂FN₃O₆
• SMILES: FC1C(O)C(OC(N2N=CC(=O)NC2=O)C1O)CO
• InChI: InChI=1/C9H12FN3O6/c10-5-6(16)3(2-14)19-8(7(5)17)13-9(18)12-4(15)1-11-13/h1,3,5-8,14,16-17H,2H2,(H,12,15,18)/t3-,5+,6+,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=67.4135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.208 g/mol
• logS: -0.16201
• SlogP: -2.279
• Reactive groups: 0

Topological Properties

• Globularity: 0.171156
• Sterimol/B1: 2.48031
• Sterimol/B2: 4.68975
• Sterimol/B3: 5.17217
• Sterimol/B4: 5.39491
• Sterimol/L: 12.4471

Surface and Volume Properties

• Accessible surface: 439.633
• Positive charged surface: 293.01
• Negative charged surface: 146.623
• Volume: 214
• Hydrophobic surface: 123.067
• Hydrophilic surface: 316.566

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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