MMsINC Database Search


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MMsINC code: MMs00021195

Type: Neutral
Formula: C₇H₇Cl₂N

SMILES:

Clc1cc(Cl)cc(C)c1N

InChI:

InChI=1/C7H7Cl2N/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1955 kcal/mol

Physical Properties
Molecular Weight: 176.046 g/mol	logS: -2.73481	SlogP: 2.88402	Reactive groups: 0

Topological Properties
Globularity: 0.0269808	Sterimol/B1: 2.10189	Sterimol/B2: 2.51222	Sterimol/B3: 2.92531
Sterimol/B4: 6.19335	Sterimol/L: 9.32285

Surface and Volume Properties
Accessible surface: 333.432	Positive charged surface: 134.788	Negative charged surface: 198.645	Volume: 149.5
Hydrophobic surface: 289.549	Hydrophilic surface: 43.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.