MMsINC Database Search


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

MMsINC code: MMs00643226

Type: Neutral
Formula: C₁₅H₁₀ClF₃N₂O₃

SMILES:

Clc1ccc(cc1NC(=O)c1cc([N+](=O)[O-])c(cc1)C)C(F)(F)F

InChI:

InChI=1/C15H10ClF3N2O3/c1-8-2-3-9(6-13(8)21(23)24)14(22)20-12-7-10(15(17,18)19)4-5-11(12)16/h2-7H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.704 kcal/mol

Physical Properties
Molecular Weight: 358.703 g/mol	logS: -6.09641	SlogP: 5.13922	Reactive groups: 0

Topological Properties
Globularity: 0.0208837	Sterimol/B1: 2.68606	Sterimol/B2: 3.13082	Sterimol/B3: 4.91258
Sterimol/B4: 5.46992	Sterimol/L: 15.3303

Surface and Volume Properties
Accessible surface: 539.174	Positive charged surface: 177.472	Negative charged surface: 361.702	Volume: 278
Hydrophobic surface: 327.355	Hydrophilic surface: 211.819

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.