MMsINC Database Search


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

MMsINC code: MMs00400312

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O₃

SMILES:

Clc1c(NC(=O)\C=C(/NNC(=O)c2cccc(C)c2O)\C)cccc1Cl

InChI:

InChI=1/C18H17Cl2N3O3/c1-10-5-3-6-12(17(10)25)18(26)23-22-11(2)9-15(24)21-14-8-4-7-13(19)16(14)20/h3-9,22,25H,1-2H3,(H,21,24)(H,23,26)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.489 kcal/mol

Physical Properties
Molecular Weight: 394.258 g/mol	logS: -5.07056	SlogP: 3.78432	Reactive groups: 0

Topological Properties
Globularity: 0.0151204	Sterimol/B1: 2.51724	Sterimol/B2: 3.00678	Sterimol/B3: 3.21366
Sterimol/B4: 8.26962	Sterimol/L: 19.2864

Surface and Volume Properties
Accessible surface: 640.884	Positive charged surface: 307.717	Negative charged surface: 333.167	Volume: 342.25
Hydrophobic surface: 531.881	Hydrophilic surface: 109.003

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00400313
ASINEX-ZINC04904300