MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02356028

Type: Neutral
Formula: C₁₄H₁₃Cl₃N₂

SMILES:

ClC(Cl)(Cl)C(c1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C14H13Cl3N2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13H,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.981 kcal/mol

Physical Properties
Molecular Weight: 315.631 g/mol	logS: -4.91189	SlogP: 4.773	Reactive groups: 0

Topological Properties
Globularity: 0.117027	Sterimol/B1: 2.14201	Sterimol/B2: 3.28138	Sterimol/B3: 5.26329
Sterimol/B4: 6.30777	Sterimol/L: 13.3916

Surface and Volume Properties
Accessible surface: 486.706	Positive charged surface: 236.226	Negative charged surface: 250.48	Volume: 268.25
Hydrophobic surface: 224.586	Hydrophilic surface: 262.12

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.