MMsINC Database Search


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MMsINC code: MMs00007871

Type: Neutral
Formula: C₇H₇Cl₂N

SMILES:

Clc1c(N)c(Cl)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0951 kcal/mol

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

Topological Properties
Globularity: 0.0223673	Sterimol/B1: 2.10388	Sterimol/B2: 2.51231	Sterimol/B3: 4.11325
Sterimol/B4: 4.92469	Sterimol/L: 9.81068

Surface and Volume Properties
Accessible surface: 329.63	Positive charged surface: 141.061	Negative charged surface: 188.569	Volume: 149.125
Hydrophobic surface: 283.587	Hydrophilic surface: 46.043

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.