MMsINC Database Search


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

MMsINC code: MMs00000640

Type: Neutral
Formula: C₁₄H₁₂ClN

SMILES:

Clc1ccc(cc1)C1Nc2c(C1)cccc2

InChI:

InChI=1/C14H12ClN/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-8,14,16H,9H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3599 kcal/mol

Physical Properties
Molecular Weight: 229.71 g/mol	logS: -3.8674	SlogP: 4.14477	Reactive groups: 0

Topological Properties
Globularity: 0.122238	Sterimol/B1: 2.46028	Sterimol/B2: 3.98471	Sterimol/B3: 4.02824
Sterimol/B4: 4.38472	Sterimol/L: 13.8086

Surface and Volume Properties
Accessible surface: 444.971	Positive charged surface: 228.483	Negative charged surface: 216.489	Volume: 223
Hydrophobic surface: 420.072	Hydrophilic surface: 24.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.