MMsINC Database Search


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

MMsINC code: MMs00315770

Type: Neutral
Formula: C₁₂H₁₁ClN₂

SMILES:

Clc1ccc(cc1)CNc1ncccc1

InChI:

InChI=1/C12H11ClN2/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h1-8H,9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0169 kcal/mol

Physical Properties
Molecular Weight: 218.687 g/mol	logS: -2.73665	SlogP: 3.6135	Reactive groups: 0

Topological Properties
Globularity: 0.0881035	Sterimol/B1: 2.44192	Sterimol/B2: 3.59668	Sterimol/B3: 3.65688
Sterimol/B4: 4.79386	Sterimol/L: 15.3497

Surface and Volume Properties
Accessible surface: 440.833	Positive charged surface: 233.832	Negative charged surface: 207.002	Volume: 210.5
Hydrophobic surface: 394.915	Hydrophilic surface: 45.918

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

MMs00315771
ASINEX-ZINC04182901