MMsINC Database Search


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

MMsINC code: MMs01110890

Type: Neutral
Formula: C₁₄H₁₃Cl₂N₂+

SMILES:

Clc1ccccc1N\C(=[NH+]\C)\c1ccc(Cl)cc1

InChI:

InChI=1/C14H12Cl2N2/c1-17-14(10-6-8-11(15)9-7-10)18-13-5-3-2-4-12(13)16/h2-9H,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.299 kcal/mol

Physical Properties
Molecular Weight: 280.178 g/mol	logS: -4.89383	SlogP: 2.5625	Reactive groups: 0

Topological Properties
Globularity: 0.110718	Sterimol/B1: 2.44732	Sterimol/B2: 3.12318	Sterimol/B3: 4.43287
Sterimol/B4: 7.67752	Sterimol/L: 15.3249

Surface and Volume Properties
Accessible surface: 500.95	Positive charged surface: 255.304	Negative charged surface: 245.646	Volume: 260.25
Hydrophobic surface: 453.862	Hydrophilic surface: 47.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs01110891
CHEMSTAR-ZINC04181916