MMsINC Database Search


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MMsINC code: MMs00330616

Type: Tautomer
Formula: C₁₀H₉Cl₂N₂+

SMILES:

Clc1cc(ccc1Cl)Cn1cc[nH+]c1

InChI:

InChI=1/C10H8Cl2N2/c11-9-2-1-8(5-10(9)12)6-14-4-3-13-7-14/h1-5,7H,6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4308 kcal/mol

Physical Properties
Molecular Weight: 228.102 g/mol	logS: -3.0952	SlogP: 2.9237	Reactive groups: 0

Topological Properties
Globularity: 0.17642	Sterimol/B1: 2.55298	Sterimol/B2: 3.48647	Sterimol/B3: 3.83035
Sterimol/B4: 6.46809	Sterimol/L: 12.6161

Surface and Volume Properties
Accessible surface: 417.436	Positive charged surface: 247.007	Negative charged surface: 170.429	Volume: 200.25
Hydrophobic surface: 311.854	Hydrophilic surface: 105.582

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:

MMs00330615
ASINEX-ZINC04385934