MMsINC Database Search


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

MMsINC code: MMs01128819

Type: Neutral
Formula: C₂₀H₁₄ClN₃

SMILES:

Clc1ccc(cc1)-c1nc(Nc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C20H14ClN3/c21-15-12-10-14(11-13-15)19-23-18-9-5-4-8-17(18)20(24-19)22-16-6-2-1-3-7-16/h1-13H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.558 kcal/mol

Physical Properties
Molecular Weight: 331.806 g/mol	logS: -7.48595	SlogP: 5.6938	Reactive groups: 0

Topological Properties
Globularity: 0.0304066	Sterimol/B1: 2.79871	Sterimol/B2: 2.88157	Sterimol/B3: 2.95902
Sterimol/B4: 10.7688	Sterimol/L: 14.5995

Surface and Volume Properties
Accessible surface: 560.607	Positive charged surface: 266.32	Negative charged surface: 285.65	Volume: 312.875
Hydrophobic surface: 519.243	Hydrophilic surface: 41.364

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.