MMsINC Database Search


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

MMsINC code: MMs01244367

Type: Neutral
Formula: C₉H₉ClN₂

SMILES:

Clc1ccc(NCCC#N)cc1

InChI:

InChI=1/C9H9ClN2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5,12H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4408 kcal/mol

Physical Properties
Molecular Weight: 180.638 g/mol	logS: -2.17492	SlogP: 2.66558	Reactive groups: 0

Topological Properties
Globularity: 0.0198732	Sterimol/B1: 2.37406	Sterimol/B2: 2.37604	Sterimol/B3: 2.53594
Sterimol/B4: 5.23201	Sterimol/L: 13.9649

Surface and Volume Properties
Accessible surface: 386.097	Positive charged surface: 199.466	Negative charged surface: 186.631	Volume: 172.5
Hydrophobic surface: 285.658	Hydrophilic surface: 100.439

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: no related molecules available.