MMsINC Database Search


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

MMsINC code: MMs03805947

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₄

SMILES:

Clc1cc(Cl)ccc1CN(n1cnnc1)C\C=C\c1ccccc1

InChI:

InChI=1/C18H16Cl2N4/c19-17-9-8-16(18(20)11-17)12-23(24-13-21-22-14-24)10-4-7-15-5-2-1-3-6-15/h1-9,11,13-14H,10,12H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9446 kcal/mol

Physical Properties
Molecular Weight: 359.26 g/mol	logS: -5.16046	SlogP: 4.7029	Reactive groups: 0

Topological Properties
Globularity: 0.122578	Sterimol/B1: 3.1501	Sterimol/B2: 4.47271	Sterimol/B3: 4.98871
Sterimol/B4: 5.67951	Sterimol/L: 16.7585

Surface and Volume Properties
Accessible surface: 585.675	Positive charged surface: 273.086	Negative charged surface: 312.589	Volume: 330.375
Hydrophobic surface: 514.279	Hydrophilic surface: 71.396

Pharmacophoric Properties
Hydrogen bond donors: 0	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.