MMsINC Database Search


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

MMsINC code: MMs01352869

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₄

SMILES:

Clc1cc(Cl)cnc1Nc1n(nc(c1)C)-c1ccc(cc1)C

InChI:

InChI=1/C16H14Cl2N4/c1-10-3-5-13(6-4-10)22-15(7-11(2)21-22)20-16-14(18)8-12(17)9-19-16/h3-9H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.777 kcal/mol

Physical Properties
Molecular Weight: 333.222 g/mol	logS: -4.77938	SlogP: 4.93454	Reactive groups: 0

Topological Properties
Globularity: 0.0242187	Sterimol/B1: 2.69753	Sterimol/B2: 2.78343	Sterimol/B3: 4.31561
Sterimol/B4: 7.85117	Sterimol/L: 16.1463

Surface and Volume Properties
Accessible surface: 566.565	Positive charged surface: 268.613	Negative charged surface: 297.953	Volume: 297.5
Hydrophobic surface: 539.416	Hydrophilic surface: 27.149

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.