MMsINC Database Search


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MMsINC code: MMs00077410

Type: Tautomer
Formula: C₁₃H₉Cl₂N₂+

SMILES:

ClC=1C=Cc2[nH+]c(cn2C=1)-c1ccc(Cl)cc1

InChI:

InChI=1/C13H8Cl2N2/c14-10-3-1-9(2-4-10)12-8-17-7-11(15)5-6-13(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)=48.983 kcal/mol

Physical Properties
Molecular Weight: 264.135 g/mol	logS: -4.55163	SlogP: 3.7955	Reactive groups: 0

Topological Properties
Globularity: 0.0132026	Sterimol/B1: 2.097	Sterimol/B2: 2.69604	Sterimol/B3: 2.82317
Sterimol/B4: 5.16329	Sterimol/L: 16.0623

Surface and Volume Properties
Accessible surface: 470.228	Positive charged surface: 225.591	Negative charged surface: 244.637	Volume: 231.375
Hydrophobic surface: 400.761	Hydrophilic surface: 69.467

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:

Parent related molecule:

MMs00077409
ASINEX-ZINC00116358