MMsINC Database Search


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

MMsINC code: MMs02308411

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1cc2nccc(Nc3cc(OC)cc4c3nccc4)c2cc1

InChI:

InChI=1/C19H14ClN3O/c1-24-14-9-12-3-2-7-22-19(12)18(11-14)23-16-6-8-21-17-10-13(20)4-5-15(16)17/h2-11H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.811 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -4.96695	SlogP: 5.1886	Reactive groups: 0

Topological Properties
Globularity: 0.0496124	Sterimol/B1: 2.36606	Sterimol/B2: 2.53583	Sterimol/B3: 4.1451
Sterimol/B4: 8.83146	Sterimol/L: 15.9355

Surface and Volume Properties
Accessible surface: 568.664	Positive charged surface: 338.905	Negative charged surface: 217.705	Volume: 304.625
Hydrophobic surface: 511.493	Hydrophilic surface: 57.171

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.