MMsINC Database Search


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

MMsINC code: MMs01205379

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1ccc(cc1)-c1nc(NCC)c2c(n1)cccc2

InChI:

InChI=1/C16H14ClN3/c1-2-18-16-13-5-3-4-6-14(13)19-15(20-16)11-7-9-12(17)10-8-11/h3-10H,2H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3192 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -5.9893	SlogP: 4.382	Reactive groups: 0

Topological Properties
Globularity: 0.00951224	Sterimol/B1: 2.37509	Sterimol/B2: 2.3752	Sterimol/B3: 2.50346
Sterimol/B4: 9.90107	Sterimol/L: 14.8867

Surface and Volume Properties
Accessible surface: 519.749	Positive charged surface: 270.203	Negative charged surface: 237.606	Volume: 270.75
Hydrophobic surface: 449.83	Hydrophilic surface: 69.919

Pharmacophoric Properties
Hydrogen bond donors: 1	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.