MMsINC Database Search


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

MMsINC code: MMs01593865

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₄O₂

SMILES:

Clc1ccccc1-n1nc(C)c(\C=N\Nc2cc(ccc2)C(O)=O)c1Cl

InChI:

InChI=1/C18H14Cl2N4O2/c1-11-14(10-21-22-13-6-4-5-12(9-13)18(25)26)17(20)24(23-11)16-8-3-2-7-15(16)19/h2-10,22H,1H3,(H,25,26)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.289 kcal/mol

Physical Properties
Molecular Weight: 389.242 g/mol	logS: -5.22345	SlogP: 4.63172	Reactive groups: 0

Topological Properties
Globularity: 0.0192439	Sterimol/B1: 1.969	Sterimol/B2: 2.79224	Sterimol/B3: 4.19352
Sterimol/B4: 9.00521	Sterimol/L: 18.6815

Surface and Volume Properties
Accessible surface: 618.859	Positive charged surface: 301.058	Negative charged surface: 317.8	Volume: 337.75
Hydrophobic surface: 474.029	Hydrophilic surface: 144.83

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:

Ions/Tautomers related molecules

MMs01593866
ENAMINE-ZINC05163325