MMsINC Database Search


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

MMsINC code: MMs01571759

Type: Neutral
Formula: C₁₅H₈Cl₂N₄O₂

SMILES:

Clc1cc(Cl)cc\2c1NC(=O)/C/2=N/Nc1oc2c(n1)cccc2

InChI:

InChI=1/C15H8Cl2N4O2/c16-7-5-8-12(9(17)6-7)19-14(22)13(8)20-21-15-18-10-3-1-2-4-11(10)23-15/h1-6H,(H,18,21)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9645 kcal/mol

Physical Properties
Molecular Weight: 347.161 g/mol	logS: -6.35697	SlogP: 3.9029	Reactive groups: 0

Topological Properties
Globularity: 0.00157266	Sterimol/B1: 2.26185	Sterimol/B2: 2.28441	Sterimol/B3: 5.05218
Sterimol/B4: 6.17235	Sterimol/L: 17.1768

Surface and Volume Properties
Accessible surface: 550.87	Positive charged surface: 227.267	Negative charged surface: 323.603	Volume: 275.75
Hydrophobic surface: 391.101	Hydrophilic surface: 159.769

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.