NCID-ZINC05886531

MMsINC code: MMs02509944

• Type: Neutral
• Formula: C₁₀H₁₄FN₃O₆
• SMILES: FC1=CN(C2OC(CO)C(O)C(O)C2N)C(=O)NC1=O
• InChI: InChI=1/C10H14FN3O6/c11-3-1-14(10(19)13-8(3)18)9-5(12)7(17)6(16)4(2-15)20-9/h1,4-7,9,15-17H,2,12H2,(H,13,18,19)/t4-,5+,6+,7-,9+/m0/s1

Potential Energy
Epot(MMFF94)=96.7976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.235 g/mol
• logS: 0.04775
• SlogP: -2.7757
• Reactive groups: 0

Topological Properties

• Globularity: 0.209747
• Sterimol/B1: 3.35906
• Sterimol/B2: 3.66413
• Sterimol/B3: 3.82759
• Sterimol/B4: 6.41923
• Sterimol/L: 11.43

Surface and Volume Properties

• Accessible surface: 428.687
• Positive charged surface: 277.388
• Negative charged surface: 151.299
• Volume: 225
• Hydrophobic surface: 160.378
• Hydrophilic surface: 268.309

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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