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MMsINC code: MMs00362643

Type: Ionized
Formula: C₁₃H₉FN₃O₂-

SMILES:

Fc1ccc(cc1)\C=N\Nc1ncccc1C(=O)[O-]

InChI:

InChI=1/C13H10FN3O2/c14-10-5-3-9(4-6-10)8-16-17-12-11(13(18)19)2-1-7-15-12/h1-8H,(H,15,17)(H,18,19)/p-1/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.534 kcal/mol

Physical Properties
Molecular Weight: 258.232 g/mol	logS: -2.58486	SlogP: 1.0302	Reactive groups: 0

Topological Properties
Globularity: 3.53401e-07	Sterimol/B1: 2.09747	Sterimol/B2: 2.1015	Sterimol/B3: 3.22788
Sterimol/B4: 6.01875	Sterimol/L: 15.0616

Surface and Volume Properties
Accessible surface: 472.576	Positive charged surface: 245.318	Negative charged surface: 227.258	Volume: 228.625
Hydrophobic surface: 340.905	Hydrophilic surface: 131.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00362642
ASINEX-ZINC04713193