MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00020260

Type: Neutral
Formula: C₈H₄Cl₃N

SMILES:

Clc1c(CC#N)c(Cl)ccc1Cl

InChI:

InChI=1/C8H4Cl3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9206 kcal/mol

Physical Properties
Molecular Weight: 220.486 g/mol	logS: -4.00015	SlogP: 3.71285	Reactive groups: 0

Topological Properties
Globularity: 0.106758	Sterimol/B1: 2.57123	Sterimol/B2: 3.39346	Sterimol/B3: 3.73506
Sterimol/B4: 6.08442	Sterimol/L: 9.92488

Surface and Volume Properties
Accessible surface: 362.342	Positive charged surface: 107.984	Negative charged surface: 254.358	Volume: 172.375
Hydrophobic surface: 291.833	Hydrophilic surface: 70.509

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.