MMsINC Database Search


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

MMsINC code: MMs00097598

Type: Neutral
Formula: C₁₆H₁₄ClN

SMILES:

Cl\C(=C\Cn1c2c(c3c1cccc3)cccc2)\C

InChI:

InChI=1/C16H14ClN/c1-12(17)10-11-18-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18/h2-10H,11H2,1H3/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5547 kcal/mol

Physical Properties
Molecular Weight: 255.748 g/mol	logS: -4.75948	SlogP: 5.3124	Reactive groups: 0

Topological Properties
Globularity: 0.104497	Sterimol/B1: 2.29884	Sterimol/B2: 4.47072	Sterimol/B3: 4.58196
Sterimol/B4: 6.89524	Sterimol/L: 12.8079

Surface and Volume Properties
Accessible surface: 472.895	Positive charged surface: 232.955	Negative charged surface: 228.408	Volume: 255.75
Hydrophobic surface: 456.372	Hydrophilic surface: 16.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.