PUBCHEM-ZINC06321997

MMsINC code: MMs03673883

• Type: Ionized
• Formula: C₁₉H₁₃FN₃O₅-
• SMILES: Fc1ccc(N2C(O)=C(\C=N\c3ccc(cc3)CC(=O)[O-])C(=O)NC2=O)cc1
• InChI: InChI=1/C19H14FN3O5/c20-12-3-7-14(8-4-12)23-18(27)15(17(26)22-19(23)28)10-21-13-5-1-11(2-6-13)9-16(24)25/h1-8,10,27H,9H2,(H,24,25)(H,22,26,28)/p-1/b21-10+

Potential Energy
Epot(MMFF94)=48.2176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.327 g/mol
• logS: -4.64128
• SlogP: 1.34637
• Reactive groups: 0

Topological Properties

• Globularity: 0.0439003
• Sterimol/B1: 2.49676
• Sterimol/B2: 4.52274
• Sterimol/B3: 4.8623
• Sterimol/B4: 5.56256
• Sterimol/L: 18.8655

Surface and Volume Properties

• Accessible surface: 619.683
• Positive charged surface: 310.247
• Negative charged surface: 309.436
• Volume: 327
• Hydrophobic surface: 378.776
• Hydrophilic surface: 240.907

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1