MMsINC Database Search


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

MMsINC code: MMs00077492

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc(Cl)ccc1

InChI:

InChI=1/C17H12Cl2N2O2/c1-10-15(17(22)20-12-6-4-5-11(18)9-12)16(21-23-10)13-7-2-3-8-14(13)19/h2-9H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8108 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -6.17837	SlogP: 5.20912	Reactive groups: 0

Topological Properties
Globularity: 0.145492	Sterimol/B1: 2.40846	Sterimol/B2: 3.97969	Sterimol/B3: 4.08186
Sterimol/B4: 9.67109	Sterimol/L: 13.572

Surface and Volume Properties
Accessible surface: 561.836	Positive charged surface: 227.878	Negative charged surface: 333.958	Volume: 301.375
Hydrophobic surface: 512.907	Hydrophilic surface: 48.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.