MMsINC Database Search


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

MMsINC code: MMs03202325

Type: Neutral
Formula: C₆H₅FN₂O₃

SMILES:

FC1=CNC(=O)N(C(=O)C)C1=O

InChI:

InChI=1/C6H5FN2O3/c1-3(10)9-5(11)4(7)2-8-6(9)12/h2H,1H3,(H,8,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0847 kcal/mol

Physical Properties
Molecular Weight: 172.115 g/mol	logS: -1.09097	SlogP: 0.0045	Reactive groups: 0

Topological Properties
Globularity: 0.0221054	Sterimol/B1: 2.15656	Sterimol/B2: 2.47466	Sterimol/B3: 3.8349
Sterimol/B4: 4.51973	Sterimol/L: 9.93915

Surface and Volume Properties
Accessible surface: 304.328	Positive charged surface: 150.548	Negative charged surface: 153.78	Volume: 129.25
Hydrophobic surface: 165.219	Hydrophilic surface: 139.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.