NCID-ZINC04802159

MMsINC code: MMs02407337

• 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)=-1.21501 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: 0.160046
• Sterimol/B1: 3.42803
• Sterimol/B2: 4.1241
• Sterimol/B3: 5.05384
• Sterimol/B4: 5.56052
• Sterimol/L: 13.0527

Surface and Volume Properties

• Accessible surface: 494.934
• Positive charged surface: 271.56
• Negative charged surface: 223.373
• Volume: 238.25
• Hydrophobic surface: 127.721
• Hydrophilic surface: 367.213

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