MMsINC Database Search


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MMsINC code: MMs02395521

Type: Tautomer
Formula: C₉H₉Cl₂N₂+

SMILES:

Clc1cc2n(C)c([nH+]c2cc1)CCl

InChI:

InChI=1/C9H8Cl2N2/c1-13-8-4-6(11)2-3-7(8)12-9(13)5-10/h2-4H,5H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.082 kcal/mol

Physical Properties
Molecular Weight: 216.091 g/mol	logS: -2.97915	SlogP: 3.0102	Reactive groups: 1

Topological Properties
Globularity: 0.0378845	Sterimol/B1: 2.24018	Sterimol/B2: 2.51257	Sterimol/B3: 3.54098
Sterimol/B4: 6.05887	Sterimol/L: 12.0241

Surface and Volume Properties
Accessible surface: 390.969	Positive charged surface: 204.373	Negative charged surface: 186.596	Volume: 187.5
Hydrophobic surface: 249.849	Hydrophilic surface: 141.12

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:

MMs02395520
NCID-ZINC04707542