PUBCHEM-ZINC05829954

MMsINC code: MMs03404874

• 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)=58.5449 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: 0.114565
• Sterimol/B1: 3.18383
• Sterimol/B2: 3.85044
• Sterimol/B3: 4.5409
• Sterimol/B4: 5.18662
• Sterimol/L: 13.3256

Surface and Volume Properties

• Accessible surface: 476.457
• Positive charged surface: 318.439
• Negative charged surface: 158.018
• Volume: 231.25
• Hydrophobic surface: 131.676
• Hydrophilic surface: 344.781

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