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ENAMINE-ZINC01296713

MMsINC code: MMs01239648

Type: Neutral
Formula: C₆H₆Cl₂N₂

SMILES:

Clc1cc(Cl)c(nc1C)N

InChI:

InChI=1/C6H6Cl2N2/c1-3-4(7)2-5(8)6(9)10-3/h2H,1H3,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9573 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 177.034 g/mol	logS: -1.94085	SlogP: 2.27902	Reactive groups: 0

Topological Properties
Globularity: 0.0225217	Sterimol/B1: 2.09788	Sterimol/B2: 2.5121	Sterimol/B3: 2.71558
Sterimol/B4: 5.16097	Sterimol/L: 9.67755

Surface and Volume Properties
Accessible surface: 330.201	Positive charged surface: 147.1	Negative charged surface: 183.101	Volume: 144.125
Hydrophobic surface: 250.45	Hydrophilic surface: 79.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01239649
ENAMINE-ZINC01296713