MMsINC Database Search


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

MMsINC code: MMs02650645

Type: Neutral
Formula: C₁₃H₇ClF₂N₂O₃

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C13H7ClF2N2O3/c14-7-1-3-9(12(5-7)18(20)21)13(19)17-11-4-2-8(15)6-10(11)16/h1-6H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1165 kcal/mol

Physical Properties
Molecular Weight: 312.659 g/mol	logS: -5.46935	SlogP: 3.7787	Reactive groups: 0

Topological Properties
Globularity: 0.0885439	Sterimol/B1: 2.40189	Sterimol/B2: 4.36036	Sterimol/B3: 4.66722
Sterimol/B4: 4.99192	Sterimol/L: 15.7095

Surface and Volume Properties
Accessible surface: 480.856	Positive charged surface: 169.965	Negative charged surface: 310.891	Volume: 240.875
Hydrophobic surface: 384.761	Hydrophilic surface: 96.095

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.