MMsINC Database Search


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

MMsINC code: MMs00043640

Type: Neutral
Formula: C₈H₇FN₂O₃

SMILES:

Fc1ccc([N+](=O)[O-])cc1NC(=O)C

InChI:

InChI=1/C8H7FN2O3/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9/h2-4H,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0841 kcal/mol

Physical Properties
Molecular Weight: 198.153 g/mol	logS: -2.67954	SlogP: 1.6923	Reactive groups: 0

Topological Properties
Globularity: 0.0233031	Sterimol/B1: 2.33131	Sterimol/B2: 2.52744	Sterimol/B3: 4.36802
Sterimol/B4: 4.82804	Sterimol/L: 11.4442

Surface and Volume Properties
Accessible surface: 363.422	Positive charged surface: 161.277	Negative charged surface: 202.145	Volume: 161.25
Hydrophobic surface: 232.717	Hydrophilic surface: 130.705

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