MMsINC Database Search


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

MMsINC code: MMs00582772

Type: Neutral
Formula: C₁₂H₉ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)c1ccccc1O

InChI:

InChI=1/C12H9ClN2O2/c13-8-5-6-11(14-7-8)15-12(17)9-3-1-2-4-10(9)16/h1-7,16H,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3815 kcal/mol

Physical Properties
Molecular Weight: 248.669 g/mol	logS: -2.78033	SlogP: 2.6929	Reactive groups: 0

Topological Properties
Globularity: 0.00256917	Sterimol/B1: 2.16315	Sterimol/B2: 2.23114	Sterimol/B3: 2.51352
Sterimol/B4: 5.72914	Sterimol/L: 15.321

Surface and Volume Properties
Accessible surface: 443.958	Positive charged surface: 230.849	Negative charged surface: 213.109	Volume: 217.625
Hydrophobic surface: 354.927	Hydrophilic surface: 89.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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.