MMsINC Database Search


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MMsINC code: MMs00006749

Type: Neutral
Formula: C₈H₅Cl₂N

SMILES:

Clc1c(cccc1Cl)CC#N

InChI:

InChI=1/C8H5Cl2N/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5317 kcal/mol

Physical Properties
Molecular Weight: 186.041 g/mol	logS: -3.26586	SlogP: 3.05945	Reactive groups: 0

Topological Properties
Globularity: 0.104401	Sterimol/B1: 2.45842	Sterimol/B2: 2.76227	Sterimol/B3: 3.65742
Sterimol/B4: 5.95726	Sterimol/L: 9.9398

Surface and Volume Properties
Accessible surface: 343.976	Positive charged surface: 129.356	Negative charged surface: 214.621	Volume: 157.75
Hydrophobic surface: 271.74	Hydrophilic surface: 72.236

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

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Ions/Tautomers related molecules: no related molecules available.