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MMsINC code: MMs00548842

Type: Neutral
Formula: C₂₀H₁₄FN₃O₃

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)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1685 kcal/mol

Physical Properties
Molecular Weight: 363.348 g/mol	logS: -4.90837	SlogP: 3.9218	Reactive groups: 0

Topological Properties
Globularity: 0.0595272	Sterimol/B1: 2.54399	Sterimol/B2: 3.04966	Sterimol/B3: 4.8476
Sterimol/B4: 9.6669	Sterimol/L: 16.9065

Surface and Volume Properties
Accessible surface: 610.626	Positive charged surface: 342.989	Negative charged surface: 267.637	Volume: 328
Hydrophobic surface: 468.878	Hydrophilic surface: 141.748

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00548843
CHEMBLOCK-ZINC04357306