MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00337908

Type: Neutral
Formula: C₈H₅FN₂O₂

SMILES:

Fc1cc2[nH]c(nc2cc1)C(O)=O

InChI:

InChI=1/C8H5FN2O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h1-3H,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4689 kcal/mol

Physical Properties
Molecular Weight: 180.138 g/mol	logS: -1.90078	SlogP: 1.4002	Reactive groups: 0

Topological Properties
Globularity: 1.40726e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09845	Sterimol/B3: 3.18032
Sterimol/B4: 4.72838	Sterimol/L: 11.678

Surface and Volume Properties
Accessible surface: 337.796	Positive charged surface: 171	Negative charged surface: 166.796	Volume: 146.625
Hydrophobic surface: 189.262	Hydrophilic surface: 148.534

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00337909
ASINEX-ZINC04453806