NCID-ZINC05843544

MMsINC code: MMs02506186

• Type: Neutral
• Formula: C₁₁H₁₂F₃N₅O₅
• SMILES: FC(F)(F)C1(OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)CO
• InChI: InChI=1/C11H12F3N5O5/c12-11(13,14)10(1-20)5(22)4(21)8(24-10)19-2-16-3-6(19)17-9(15)18-7(3)23/h2,4-5,8,20-22H,1H2,(H3,15,17,18,23)/t4-,5+,8-,10+/m1/s1

Potential Energy
Epot(MMFF94)=75.6046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.241 g/mol
• logS: -1.74865
• SlogP: -1.3679
• Reactive groups: 0

Topological Properties

• Globularity: 0.11782
• Sterimol/B1: 2.22648
• Sterimol/B2: 3.4195
• Sterimol/B3: 4.49735
• Sterimol/B4: 6.43818
• Sterimol/L: 13.4915

Surface and Volume Properties

• Accessible surface: 493.053
• Positive charged surface: 295.069
• Negative charged surface: 197.983
• Volume: 255.25
• Hydrophobic surface: 112.409
• Hydrophilic surface: 380.644

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