PUBCHEM-ZINC06523981

MMsINC code: MMs03782045

• Type: Neutral
• Formula: C₁₀H₁₄FN₃O₅
• SMILES: FC1=CN(C2OC(C(O)CO)C(N)C2)C(=O)NC1=O
• InChI: InChI=1/C10H14FN3O5/c11-4-2-14(10(18)13-9(4)17)7-1-5(12)8(19-7)6(16)3-15/h2,5-8,15-16H,1,3,12H2,(H,13,17,18)/t5-,6-,7+,8-/m1/s1

Potential Energy
Epot(MMFF94)=36.0175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 275.236 g/mol
• logS: -0.35656
• SlogP: -1.7465
• Reactive groups: 0

Topological Properties

• Globularity: 0.0851441
• Sterimol/B1: 3.11443
• Sterimol/B2: 3.38712
• Sterimol/B3: 3.48119
• Sterimol/B4: 6.31688
• Sterimol/L: 13.111

Surface and Volume Properties

• Accessible surface: 446.034
• Positive charged surface: 283.271
• Negative charged surface: 162.763
• Volume: 224.375
• Hydrophobic surface: 186.901
• Hydrophilic surface: 259.133

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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