NCID-ZINC01607419

MMsINC code: MMs02259205

• Type: Neutral
• Formula: C₉H₁₂FN₃O₆
• SMILES: FC1=CN(C2OC(CO)C(O)C2O)C(=O)N=C1NO
• InChI: InChI=1/C9H12FN3O6/c10-3-1-13(9(17)11-7(3)12-18)8-6(16)5(15)4(2-14)19-8/h1,4-6,8,14-16,18H,2H2,(H,11,12,17)/t4-,5+,6+,8+/m0/s1

Potential Energy
Epot(MMFF94)=105.289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.208 g/mol
• logS: -0.26504
• SlogP: -1.8419
• Reactive groups: 0

Topological Properties

• Globularity: 0.0743987
• Sterimol/B1: 2.95827
• Sterimol/B2: 3.77638
• Sterimol/B3: 3.86437
• Sterimol/B4: 5.44557
• Sterimol/L: 13.0662

Surface and Volume Properties

• Accessible surface: 437.012
• Positive charged surface: 272.811
• Negative charged surface: 164.202
• Volume: 212.625
• Hydrophobic surface: 147.448
• Hydrophilic surface: 289.564

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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