MMsINC Database Search


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

MMsINC code: MMs03002891

Type: Neutral
Formula: C₁₄H₁₂ClN₃

SMILES:

Clc1ccc(NCn2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C14H12ClN3/c15-11-5-7-12(8-6-11)16-9-18-10-17-13-3-1-2-4-14(13)18/h1-8,10,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7534 kcal/mol

Physical Properties
Molecular Weight: 257.724 g/mol	logS: -3.72918	SlogP: 4.0257	Reactive groups: 0

Topological Properties
Globularity: 0.082133	Sterimol/B1: 3.06023	Sterimol/B2: 3.30213	Sterimol/B3: 3.74057
Sterimol/B4: 5.89587	Sterimol/L: 15.6867

Surface and Volume Properties
Accessible surface: 483.114	Positive charged surface: 247.708	Negative charged surface: 235.406	Volume: 241.625
Hydrophobic surface: 435.875	Hydrophilic surface: 47.239

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.