MMsINC Database Search


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

MMsINC code: MMs01201978

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1cc2nc(nc(NCc3occc3)c2cc1)-c1ccccc1

InChI:

InChI=1/C19H14ClN3O/c20-14-8-9-16-17(11-14)22-18(13-5-2-1-3-6-13)23-19(16)21-12-15-7-4-10-24-15/h1-11H,12H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9044 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -7.18156	SlogP: 5.4217	Reactive groups: 0

Topological Properties
Globularity: 0.0270445	Sterimol/B1: 2.93363	Sterimol/B2: 3.0326	Sterimol/B3: 3.47616
Sterimol/B4: 11.1744	Sterimol/L: 15.7846

Surface and Volume Properties
Accessible surface: 590.339	Positive charged surface: 269.359	Negative charged surface: 309.909	Volume: 309.375
Hydrophobic surface: 532.436	Hydrophilic surface: 57.903

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.