PUBCHEM-ZINC05829839

MMsINC code: MMs03404799

• Type: Neutral
• Formula: C₁₀H₁₂FN₅O₅
• SMILES: Fc1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
• InChI: InChI=1/C10H12FN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4+,5+,8-/m1/s1

Potential Energy
Epot(MMFF94)=68.0103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.234 g/mol
• logS: -1.56238
• SlogP: -2.5812
• Reactive groups: 0

Topological Properties

• Globularity: 0.116873
• Sterimol/B1: 3.20184
• Sterimol/B2: 4.15956
• Sterimol/B3: 4.32604
• Sterimol/B4: 5.16974
• Sterimol/L: 13.3007

Surface and Volume Properties

• Accessible surface: 472.648
• Positive charged surface: 322.287
• Negative charged surface: 150.361
• Volume: 229.125
• Hydrophobic surface: 141.127
• Hydrophilic surface: 331.521

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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