MMsINC Database Search


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

MMsINC code: MMs02819179

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₄

SMILES:

Clc1cc(ccc1Cl)-c1c(nc(nc1N)N)CCc1ccccc1

InChI:

InChI=1/C18H16Cl2N4/c19-13-8-7-12(10-14(13)20)16-15(23-18(22)24-17(16)21)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3596 kcal/mol

Physical Properties
Molecular Weight: 359.26 g/mol	logS: -6.55478	SlogP: 4.39994	Reactive groups: 0

Topological Properties
Globularity: 0.0972343	Sterimol/B1: 3.51914	Sterimol/B2: 4.76335	Sterimol/B3: 5.52799
Sterimol/B4: 8.02267	Sterimol/L: 14.3062

Surface and Volume Properties
Accessible surface: 585.185	Positive charged surface: 302.093	Negative charged surface: 282.682	Volume: 322
Hydrophobic surface: 419.881	Hydrophilic surface: 165.304

Pharmacophoric Properties
Hydrogen bond donors: 2	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.