MMsINC Database Search


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

MMsINC code: MMs00164505

Type: Neutral
Formula: C₁₁H₈Cl₂N₄O

SMILES:

Clc1ccc(nc1)NC(=O)Nc1ncc(Cl)cc1

InChI:

InChI=1/C11H8Cl2N4O/c12-7-1-3-9(14-5-7)16-11(18)17-10-4-2-8(13)6-15-10/h1-6H,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2084 kcal/mol

Physical Properties
Molecular Weight: 283.118 g/mol	logS: -2.82687	SlogP: 3.4274	Reactive groups: 0

Topological Properties
Globularity: 0.000210441	Sterimol/B1: 2.12465	Sterimol/B2: 2.1568	Sterimol/B3: 3.26426
Sterimol/B4: 4.58931	Sterimol/L: 16.4629

Surface and Volume Properties
Accessible surface: 477.395	Positive charged surface: 242.867	Negative charged surface: 234.528	Volume: 231
Hydrophobic surface: 385.165	Hydrophilic surface: 92.23

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.