MMsINC Database Search


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

MMsINC code: MMs02147995

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₄O

SMILES:

Clc1cccc(Cl)c1C1C(C#N)=C(OC(N)=C1C#N)c1n(ccc1)C

InChI:

InChI=1/C18H12Cl2N4O/c1-24-7-3-6-14(24)17-10(8-21)15(11(9-22)18(23)25-17)16-12(19)4-2-5-13(16)20/h2-7,15H,23H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2256 kcal/mol

Physical Properties
Molecular Weight: 371.227 g/mol	logS: -5.17499	SlogP: 4.43367	Reactive groups: 0

Topological Properties
Globularity: 0.157249	Sterimol/B1: 4.34098	Sterimol/B2: 4.6253	Sterimol/B3: 4.63418
Sterimol/B4: 5.95281	Sterimol/L: 13.754

Surface and Volume Properties
Accessible surface: 550.202	Positive charged surface: 260.47	Negative charged surface: 289.732	Volume: 321.375
Hydrophobic surface: 364.938	Hydrophilic surface: 185.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.