MMsINC Database Search


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MMsINC code: MMs00526113

Type: Neutral
Formula: C₉H₉Cl₂N

SMILES:

ClC1(Cl)CC1c1ccc(N)cc1

InChI:

InChI=1/C9H9Cl2N/c10-9(11)5-8(9)6-1-3-7(12)4-2-6/h1-4,8H,5,12H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.503 kcal/mol

Physical Properties
Molecular Weight: 202.084 g/mol	logS: -2.95248	SlogP: 3.3499	Reactive groups: 0

Topological Properties
Globularity: 0.072439	Sterimol/B1: 2.49802	Sterimol/B2: 2.79419	Sterimol/B3: 3.86465
Sterimol/B4: 5.09907	Sterimol/L: 11.9355

Surface and Volume Properties
Accessible surface: 378.84	Positive charged surface: 164.341	Negative charged surface: 214.499	Volume: 178.375
Hydrophobic surface: 177.807	Hydrophilic surface: 201.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.