MMsINC Database Search


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

MMsINC code: MMs01715143

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₄

SMILES:

Clc1cc(C(=O)c2cc3c(nc2)N(C)C(=O)N(C)C3=O)c(O)cc1

InChI:

InChI=1/C16H12ClN3O4/c1-19-14-11(15(23)20(2)16(19)24)5-8(7-18-14)13(22)10-6-9(17)3-4-12(10)21/h3-7,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7859 kcal/mol

Physical Properties
Molecular Weight: 345.742 g/mol	logS: -3.22419	SlogP: 2.3134	Reactive groups: 0

Topological Properties
Globularity: 0.085805	Sterimol/B1: 3.15499	Sterimol/B2: 4.01365	Sterimol/B3: 4.64198
Sterimol/B4: 7.02247	Sterimol/L: 14.3912

Surface and Volume Properties
Accessible surface: 543.971	Positive charged surface: 329.926	Negative charged surface: 214.045	Volume: 292.75
Hydrophobic surface: 386.933	Hydrophilic surface: 157.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.