MMsINC Database Search


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

MMsINC code: MMs02417730

Type: Tautomer
Formula: C₁₅H₁₂Cl₃N

SMILES:

Clc1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2N(C)C

InChI:

InChI=1/C15H12Cl3N/c1-19(2)15-11-5-8(16)3-4-10(11)14-12(15)6-9(17)7-13(14)18/h3-7,15H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4776 kcal/mol

Physical Properties
Molecular Weight: 312.627 g/mol	logS: -6.00798	SlogP: 5.3737	Reactive groups: 0

Topological Properties
Globularity: 0.127893	Sterimol/B1: 2.33473	Sterimol/B2: 3.1666	Sterimol/B3: 3.82953
Sterimol/B4: 8.55977	Sterimol/L: 14.0237

Surface and Volume Properties
Accessible surface: 479.075	Positive charged surface: 210.655	Negative charged surface: 262.311	Volume: 269.5
Hydrophobic surface: 476.635	Hydrophilic surface: 2.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02417729
NCID-ZINC04946032