NCID-ZINC04802157

MMsINC code: MMs02407333

• Type: Neutral
• Formula: C₉H₁₂FN₂O₉P
• SMILES: P(OCC1OC(N2C=C(F)C(=O)NC2=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5+,6+,8+/m0/s1

Potential Energy
Epot(MMFF94)=-12.4202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.172 g/mol
• logS: -0.04847
• SlogP: -3.0562
• Reactive groups: 0

Topological Properties

• Globularity: 0.0890442
• Sterimol/B1: 3.40006
• Sterimol/B2: 3.50733
• Sterimol/B3: 3.65658
• Sterimol/B4: 6.7811
• Sterimol/L: 13.2837

Surface and Volume Properties

• Accessible surface: 497.035
• Positive charged surface: 266.62
• Negative charged surface: 230.414
• Volume: 241.375
• Hydrophobic surface: 142.307
• Hydrophilic surface: 354.728

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 1