MMsINC Database Search


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MMsINC code: MMs00042878

Type: Neutral
Formula: C₉H₆Cl₂N₂

SMILES:

Clc1cc(Cl)ccc1-c1n[nH]cc1

InChI:

InChI=1/C9H6Cl2N2/c10-6-1-2-7(8(11)5-6)9-3-4-12-13-9/h1-5H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.63 kcal/mol

Physical Properties
Molecular Weight: 213.067 g/mol	logS: -3.68468	SlogP: 3.3835	Reactive groups: 0

Topological Properties
Globularity: 0.000537157	Sterimol/B1: 2.10139	Sterimol/B2: 2.19484	Sterimol/B3: 2.44174
Sterimol/B4: 6.05225	Sterimol/L: 12.5582

Surface and Volume Properties
Accessible surface: 374.926	Positive charged surface: 145.974	Negative charged surface: 228.952	Volume: 176.875
Hydrophobic surface: 292.229	Hydrophilic surface: 82.697

Pharmacophoric Properties
Hydrogen bond donors: 2	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.