MMsINC Database Search


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

MMsINC code: MMs02609139

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)-c1cnc(nc1)Nc1ccc(OC)cc1

InChI:

InChI=1/C17H14ClN3O/c1-22-16-8-6-15(7-9-16)21-17-19-10-13(11-20-17)12-2-4-14(18)5-3-12/h2-11H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7482 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -5.72085	SlogP: 4.5492	Reactive groups: 0

Topological Properties
Globularity: 0.0145037	Sterimol/B1: 2.28231	Sterimol/B2: 2.55449	Sterimol/B3: 3.01819
Sterimol/B4: 6.74701	Sterimol/L: 18.0518

Surface and Volume Properties
Accessible surface: 550.988	Positive charged surface: 317.595	Negative charged surface: 222.866	Volume: 290
Hydrophobic surface: 489.248	Hydrophilic surface: 61.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.