MMsINC Database Search


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

MMsINC code: MMs03384354

Type: Neutral
Formula: C₁₀H₉ClN₂

SMILES:

Clc1n(C)c(nc1)-c1ccccc1

InChI:

InChI=1/C10H9ClN2/c1-13-9(11)7-12-10(13)8-5-3-2-4-6-8/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5337 kcal/mol

Physical Properties
Molecular Weight: 192.649 g/mol	logS: -3.61432	SlogP: 3.0997	Reactive groups: 0

Topological Properties
Globularity: 0.022669	Sterimol/B1: 1.98692	Sterimol/B2: 2.12298	Sterimol/B3: 2.66267
Sterimol/B4: 5.69645	Sterimol/L: 12.5314

Surface and Volume Properties
Accessible surface: 375.907	Positive charged surface: 208.137	Negative charged surface: 167.77	Volume: 179
Hydrophobic surface: 363.547	Hydrophilic surface: 12.36

Pharmacophoric Properties
Hydrogen bond donors: 0	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.