MMsINC Database Search


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MMsINC code: MMs00236708

Type: Ionized
Formula: C₁₂H₈FN₂O₂-

SMILES:

Fc1cc(Nc2ncccc2C(=O)[O-])ccc1

InChI:

InChI=1/C12H9FN2O2/c13-8-3-1-4-9(7-8)15-11-10(12(16)17)5-2-6-14-11/h1-7H,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3952 kcal/mol

Physical Properties
Molecular Weight: 231.206 g/mol	logS: -2.58315	SlogP: 1.3278	Reactive groups: 0

Topological Properties
Globularity: 5.54029e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09825	Sterimol/B3: 3.78125
Sterimol/B4: 5.47816	Sterimol/L: 12.7433

Surface and Volume Properties
Accessible surface: 414.943	Positive charged surface: 211.187	Negative charged surface: 203.756	Volume: 201.375
Hydrophobic surface: 320.746	Hydrophilic surface: 94.197

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

MMs00236707
ASINEX-ZINC01329562