NCID-ZINC05665365

MMsINC code: MMs02485789

• Type: Neutral
• Formula: C₁₆H₁₇FN₅O₇P
• SMILES: P(OC1OC(n2c3ncnc(NCc4ccc(F)cc4)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C16H17FN5O7P/c17-9-3-1-8(2-4-9)5-18-13-10-14(20-6-19-13)22(7-21-10)15-11(23)12(24)16(28-15)29-30(25,26)27/h1-4,6-7,11-12,15-16,23-24H,5H2,(H,18,19,20)(H2,25,26,27)/t11-,12-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=7.64241 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.312 g/mol
• logS: -2.76945
• SlogP: -0.4448
• Reactive groups: 0

Topological Properties

• Globularity: 0.0536302
• Sterimol/B1: 2.55404
• Sterimol/B2: 3.86666
• Sterimol/B3: 5.08954
• Sterimol/B4: 6.28316
• Sterimol/L: 19.6068

Surface and Volume Properties

• Accessible surface: 676.431
• Positive charged surface: 426.113
• Negative charged surface: 250.318
• Volume: 349.75
• Hydrophobic surface: 339.885
• Hydrophilic surface: 336.546

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• 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