MMsINC Database Search


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

MMsINC code: MMs00102953

Type: Neutral
Formula: C₁₄H₈ClF₃N₂O₃

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C14H8ClF3N2O3/c15-8-5-6-9(12(7-8)20(22)23)13(21)19-11-4-2-1-3-10(11)14(16,17)18/h1-7H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0829 kcal/mol

Physical Properties
Molecular Weight: 344.676 g/mol	logS: -5.93594	SlogP: 4.8308	Reactive groups: 0

Topological Properties
Globularity: 0.13258	Sterimol/B1: 3.30858	Sterimol/B2: 3.31595	Sterimol/B3: 4.53934
Sterimol/B4: 5.10915	Sterimol/L: 15.336

Surface and Volume Properties
Accessible surface: 502.311	Positive charged surface: 153.81	Negative charged surface: 348.501	Volume: 259.625
Hydrophobic surface: 328.458	Hydrophilic surface: 173.853

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.