MMsINC Database Search


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

MMsINC code: MMs03153622

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃

SMILES:

Clc1cc(ccc1)-c1n(C)c(nc1)NCc1cc(Cl)ccc1

InChI:

InChI=1/C17H15Cl2N3/c1-22-16(13-5-3-7-15(19)9-13)11-21-17(22)20-10-12-4-2-6-14(18)8-12/h2-9,11H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2003 kcal/mol

Physical Properties
Molecular Weight: 332.234 g/mol	logS: -5.91297	SlogP: 5.6316	Reactive groups: 0

Topological Properties
Globularity: 0.047359	Sterimol/B1: 3.61683	Sterimol/B2: 3.98984	Sterimol/B3: 4.52779
Sterimol/B4: 5.86167	Sterimol/L: 17.3914

Surface and Volume Properties
Accessible surface: 573.1	Positive charged surface: 292.61	Negative charged surface: 280.49	Volume: 305.875
Hydrophobic surface: 533.254	Hydrophilic surface: 39.846

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