MMsINC Database Search


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

MMsINC code: MMs00588854

Type: Neutral
Formula: C₁₇H₁₅ClN₂

SMILES:

Clc1ccc(Nc2cc(nc3c2cccc3C)C)cc1

InChI:

InChI=1/C17H15ClN2/c1-11-4-3-5-15-16(10-12(2)19-17(11)15)20-14-8-6-13(18)7-9-14/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7726 kcal/mol

Physical Properties
Molecular Weight: 282.774 g/mol	logS: -4.80189	SlogP: 5.24864	Reactive groups: 0

Topological Properties
Globularity: 0.0386227	Sterimol/B1: 2.93845	Sterimol/B2: 3.08813	Sterimol/B3: 4.63854
Sterimol/B4: 5.8162	Sterimol/L: 15.8231

Surface and Volume Properties
Accessible surface: 511.878	Positive charged surface: 266.582	Negative charged surface: 240.396	Volume: 272.625
Hydrophobic surface: 491.446	Hydrophilic surface: 20.432

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.