MMsINC Database Search


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MMsINC code: MMs02450460

Type: Tautomer
Formula: C₉H₇Cl₂N₂+

SMILES:

Clc1c(Cl)c2c([nH+]c1N)cccc2

InChI:

InChI=1/C9H6Cl2N2/c10-7-5-3-1-2-4-6(5)13-9(12)8(7)11/h1-4H,(H2,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4034 kcal/mol

Physical Properties
Molecular Weight: 214.075 g/mol	logS: -3.44975	SlogP: 2.5429	Reactive groups: 0

Topological Properties
Globularity: 2.37931e-08	Sterimol/B1: 2.09707	Sterimol/B2: 2.09792	Sterimol/B3: 4.3755
Sterimol/B4: 5.11974	Sterimol/L: 10.8768

Surface and Volume Properties
Accessible surface: 368.12	Positive charged surface: 167.622	Negative charged surface: 194.962	Volume: 180
Hydrophobic surface: 277.389	Hydrophilic surface: 90.731

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:

MMs02450459
NCID-ZINC05249284