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MMsINC code: MMs00548843

Type: Ionized
Formula: C₂₀H₁₃FN₃O₃-

SMILES:

Fc1ccccc1\C=N\c1nc(NC(=O)c2ccccc2C(=O)[O-])ccc1

InChI:

InChI=1/C20H14FN3O3/c21-16-9-4-1-6-13(16)12-22-17-10-5-11-18(23-17)24-19(25)14-7-2-3-8-15(14)20(26)27/h1-12H,(H,26,27)(H,23,24,25)/p-1/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3669 kcal/mol

Physical Properties
Molecular Weight: 362.34 g/mol	logS: -5.16882	SlogP: 2.5871	Reactive groups: 0

Topological Properties
Globularity: 0.00809662	Sterimol/B1: 2.90198	Sterimol/B2: 2.9085	Sterimol/B3: 2.96329
Sterimol/B4: 9.3326	Sterimol/L: 17.2155

Surface and Volume Properties
Accessible surface: 601.629	Positive charged surface: 305.883	Negative charged surface: 295.746	Volume: 324
Hydrophobic surface: 465.325	Hydrophilic surface: 136.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00548842
CHEMBLOCK-ZINC04357306