MMsINC Database Search


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

MMsINC code: MMs02995889

Type: Neutral
Formula: C₁₅H₁₂Cl₂F₃N₃

SMILES:

Clc1cc(cnc1NCC\N=C\c1ccc(Cl)cc1)C(F)(F)F

InChI:

InChI=1/C15H12Cl2F3N3/c16-12-3-1-10(2-4-12)8-21-5-6-22-14-13(17)7-11(9-23-14)15(18,19)20/h1-4,7-9H,5-6H2,(H,22,23)/b21-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5 kcal/mol

Physical Properties
Molecular Weight: 362.182 g/mol	logS: -4.65481	SlogP: 5.2497	Reactive groups: 0

Topological Properties
Globularity: 0.0368914	Sterimol/B1: 2.28965	Sterimol/B2: 4.36691	Sterimol/B3: 4.6723
Sterimol/B4: 4.73818	Sterimol/L: 19.1329

Surface and Volume Properties
Accessible surface: 592.061	Positive charged surface: 262.915	Negative charged surface: 329.146	Volume: 295.75
Hydrophobic surface: 439.438	Hydrophilic surface: 152.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.