MMsINC Database Search


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

MMsINC code: MMs02198105

Type: Neutral
Formula: C₁₂H₉Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1NC(=O)Nc1cccnc1

InChI:

InChI=1/C12H9Cl2N3O/c13-8-3-4-11(10(14)6-8)17-12(18)16-9-2-1-5-15-7-9/h1-7H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1172 kcal/mol

Physical Properties
Molecular Weight: 282.13 g/mol	logS: -3.46249	SlogP: 4.0324	Reactive groups: 0

Topological Properties
Globularity: 0.0343269	Sterimol/B1: 2.47011	Sterimol/B2: 2.66479	Sterimol/B3: 3.46351
Sterimol/B4: 6.00856	Sterimol/L: 15.5412

Surface and Volume Properties
Accessible surface: 476.573	Positive charged surface: 238.692	Negative charged surface: 237.88	Volume: 234.75
Hydrophobic surface: 410.212	Hydrophilic surface: 66.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.