MMsINC Database Search


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MMsINC code: MMs00112024

Type: Neutral
Formula: C₈H₁₀Cl₂N+

SMILES:

Clc1cc(ccc1Cl)C([NH3+])C

InChI:

InChI=1/C8H9Cl2N/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5H,11H2,1H3/p+1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7649 kcal/mol

Physical Properties
Molecular Weight: 191.081 g/mol	logS: -2.8212	SlogP: 2.3918	Reactive groups: 0

Topological Properties
Globularity: 0.167481	Sterimol/B1: 2.4998	Sterimol/B2: 4.23933	Sterimol/B3: 4.30202
Sterimol/B4: 4.34962	Sterimol/L: 11.3528

Surface and Volume Properties
Accessible surface: 373.079	Positive charged surface: 187.178	Negative charged surface: 185.901	Volume: 173.5
Hydrophobic surface: 290.91	Hydrophilic surface: 82.169

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00112025
ASINEX-ZINC00295692