MMsINC Database Search


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

MMsINC code: MMs02359110

Type: Tautomer
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1C(=O)N\N=C/c1cc(C)c(O)cc1

InChI:

InChI=1/C22H18ClN3O3/c1-14-12-15(10-11-20(14)27)13-24-26-22(29)17-7-3-5-9-19(17)25-21(28)16-6-2-4-8-18(16)23/h2-13,27H,1H3,(H,25,28)(H,26,29)/b24-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.913 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -6.04095	SlogP: 4.37022	Reactive groups: 0

Topological Properties
Globularity: 0.0231764	Sterimol/B1: 3.11659	Sterimol/B2: 3.78243	Sterimol/B3: 3.79764
Sterimol/B4: 7.32425	Sterimol/L: 19.5917

Surface and Volume Properties
Accessible surface: 653.99	Positive charged surface: 350.931	Negative charged surface: 303.059	Volume: 368.625
Hydrophobic surface: 521.01	Hydrophilic surface: 132.98

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs02359109
NCID-ZINC01739612