PUBCHEM-ZINC06524277

MMsINC code: MMs03782369

• Type: Neutral
• Formula: C₁₀H₁₃FN₃O₆P
• SMILES: P1(OCC2CC(OC2CO1)N1C=C(F)C(=NC1=O)N)(O)=O
• InChI: InChI=1/C10H13FN3O6P/c11-6-2-14(10(15)13-9(6)12)8-1-5-3-18-21(16,17)19-4-7(5)20-8/h2,5,7-8H,1,3-4H2,(H,16,17)(H2,12,13,15)/t5-,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=13.8583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.201 g/mol
• logS: -1.42643
• SlogP: -0.4928
• Reactive groups: 0

Topological Properties

• Globularity: 0.107887
• Sterimol/B1: 2.65074
• Sterimol/B2: 3.71154
• Sterimol/B3: 4.37236
• Sterimol/B4: 5.21773
• Sterimol/L: 14.5182

Surface and Volume Properties

• Accessible surface: 459.381
• Positive charged surface: 288.198
• Negative charged surface: 171.184
• Volume: 239.5
• Hydrophobic surface: 224.442
• Hydrophilic surface: 234.939

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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