PUBCHEM-ZINC06524135

MMsINC code: MMs03782222

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=53.6118 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: 0.120108
• Sterimol/B1: 3.45861
• Sterimol/B2: 3.46287
• Sterimol/B3: 3.51008
• Sterimol/B4: 5.85333
• Sterimol/L: 12.3845

Surface and Volume Properties

• Accessible surface: 441.782
• Positive charged surface: 280.57
• Negative charged surface: 161.212
• Volume: 221.125
• Hydrophobic surface: 178.378
• Hydrophilic surface: 263.404

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