MMsINC Database Search


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

MMsINC code: MMs00000213

Type: Neutral
Formula: C₁₃H₉Cl₂N₂+

SMILES:

Clc1cc(Cl)ccc1-c1[nH+]c2n(c1)C=CC=C2

InChI:

InChI=1/C13H8Cl2N2/c14-9-4-5-10(11(15)7-9)12-8-17-6-2-1-3-13(17)16-12/h1-8H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8522 kcal/mol

Physical Properties
Molecular Weight: 264.135 g/mol	logS: -4.45509	SlogP: 3.7735	Reactive groups: 0

Topological Properties
Globularity: 1.44239e-06	Sterimol/B1: 2.09888	Sterimol/B2: 2.10229	Sterimol/B3: 4.08552
Sterimol/B4: 4.72544	Sterimol/L: 14.9659

Surface and Volume Properties
Accessible surface: 451.055	Positive charged surface: 219.562	Negative charged surface: 231.494	Volume: 230.125
Hydrophobic surface: 387.971	Hydrophilic surface: 63.084

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

MMs00000214
ACDBLOCKS-ZINC00406377