MMsINC Database Search


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

MMsINC code: MMs00045887

Type: Neutral
Formula: C₁₃H₁₂ClN₂O+

SMILES:

Clc1ccc(cc1)C[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C13H11ClN2O/c14-12-5-3-10(4-6-12)8-16-7-1-2-11(9-16)13(15)17/h1-7,9H,8H2,(H-,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7668 kcal/mol

Physical Properties
Molecular Weight: 247.705 g/mol	logS: -2.75067	SlogP: 2.0411	Reactive groups: 0

Topological Properties
Globularity: 0.124069	Sterimol/B1: 2.42272	Sterimol/B2: 3.58046	Sterimol/B3: 4.39559
Sterimol/B4: 6.33344	Sterimol/L: 13.6734

Surface and Volume Properties
Accessible surface: 450.387	Positive charged surface: 244.074	Negative charged surface: 206.313	Volume: 230.125
Hydrophobic surface: 318.761	Hydrophilic surface: 131.626

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