MMsINC Database Search


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MMsINC code: MMs02309818

Type: Neutral
Formula: C₈H₄Cl₂N₂

SMILES:

Clc1nc(Cl)nc2c1cccc2

InChI:

InChI=1/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1907 kcal/mol

Physical Properties
Molecular Weight: 199.04 g/mol	logS: -4.516	SlogP: 2.9366	Reactive groups: 1

Topological Properties
Globularity: 1.6811e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09871	Sterimol/B3: 4.6083
Sterimol/B4: 4.61272	Sterimol/L: 10.7698

Surface and Volume Properties
Accessible surface: 346.235	Positive charged surface: 105.225	Negative charged surface: 235.474	Volume: 160.25
Hydrophobic surface: 295.172	Hydrophilic surface: 51.063

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.