MMsINC Database Search


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

MMsINC code: MMs00934364

Type: Neutral
Formula: C₁₃H₁₁Cl₂N

SMILES:

Clc1c2CCCCc2nc2c1ccc(Cl)c2

InChI:

InChI=1/C13H11Cl2N/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.498 kcal/mol

Physical Properties
Molecular Weight: 252.144 g/mol	logS: -4.53081	SlogP: 4.42034	Reactive groups: 0

Topological Properties
Globularity: 0.0345175	Sterimol/B1: 2.92899	Sterimol/B2: 2.96671	Sterimol/B3: 4.50831
Sterimol/B4: 4.64614	Sterimol/L: 13.1921

Surface and Volume Properties
Accessible surface: 428.607	Positive charged surface: 211.589	Negative charged surface: 211.483	Volume: 224
Hydrophobic surface: 412.118	Hydrophilic surface: 16.489

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.