MMsINC Database Search


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

MMsINC code: MMs02819544

Type: Neutral
Formula: C₁₂H₁₃ClN₂

SMILES:

ClCc1nccn1C(C)c1ccccc1

InChI:

InChI=1/C12H13ClN2/c1-10(11-5-3-2-4-6-11)15-8-7-14-12(15)9-13/h2-8,10H,9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5576 kcal/mol

Physical Properties
Molecular Weight: 220.703 g/mol	logS: -2.54888	SlogP: 3.5931	Reactive groups: 1

Topological Properties
Globularity: 0.259825	Sterimol/B1: 2.11472	Sterimol/B2: 4.01071	Sterimol/B3: 4.35451
Sterimol/B4: 5.45909	Sterimol/L: 12.1211

Surface and Volume Properties
Accessible surface: 426.282	Positive charged surface: 236.36	Negative charged surface: 189.922	Volume: 214.375
Hydrophobic surface: 305.299	Hydrophilic surface: 120.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.