MMsINC Database Search


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

MMsINC code: MMs00920055

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NCc1ccc(Cl)cc1

InChI:

InChI=1/C17H12Cl2N2O2/c18-13-6-4-11(5-7-13)10-20-17(22)15-9-16(23-21-15)12-2-1-3-14(19)8-12/h1-9H,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4467 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -5.96194	SlogP: 4.8448	Reactive groups: 0

Topological Properties
Globularity: 0.0317412	Sterimol/B1: 2.57887	Sterimol/B2: 3.61699	Sterimol/B3: 3.61989
Sterimol/B4: 5.8878	Sterimol/L: 19.3979

Surface and Volume Properties
Accessible surface: 582.17	Positive charged surface: 238.556	Negative charged surface: 343.614	Volume: 302
Hydrophobic surface: 498.672	Hydrophilic surface: 83.498

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.