MMsINC Database Search


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MMsINC code: MMs00043893

Type: Neutral
Formula: C₁₂H₈Cl₂N₂

SMILES:

Clc1ccc(cc1)/C(/Cl)=N/c1cccnc1

InChI:

InChI=1/C12H8Cl2N2/c13-10-5-3-9(4-6-10)12(14)16-11-2-1-7-15-8-11/h1-8H/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7652 kcal/mol

Physical Properties
Molecular Weight: 251.116 g/mol	logS: -3.90581	SlogP: 4.0521	Reactive groups: 0

Topological Properties
Globularity: 0.0239441	Sterimol/B1: 2.13398	Sterimol/B2: 2.98547	Sterimol/B3: 3.27064
Sterimol/B4: 4.9071	Sterimol/L: 15.31

Surface and Volume Properties
Accessible surface: 442.006	Positive charged surface: 207.336	Negative charged surface: 234.67	Volume: 218.375
Hydrophobic surface: 371.208	Hydrophilic surface: 70.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.