MMsINC Database Search


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

MMsINC code: MMs00353199

Type: Neutral
Formula: C₁₂H₁₁Cl₂N₃

SMILES:

Clc1nc(nc(C)c1Cc1ccc(Cl)cc1)N

InChI:

InChI=1/C12H11Cl2N3/c1-7-10(11(14)17-12(15)16-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0498 kcal/mol

Physical Properties
Molecular Weight: 268.147 g/mol	logS: -4.50652	SlogP: 3.26479	Reactive groups: 0

Topological Properties
Globularity: 0.171865	Sterimol/B1: 2.24673	Sterimol/B2: 3.59061	Sterimol/B3: 4.42085
Sterimol/B4: 7.11744	Sterimol/L: 13.4052

Surface and Volume Properties
Accessible surface: 443.432	Positive charged surface: 211.902	Negative charged surface: 231.53	Volume: 233.125
Hydrophobic surface: 328.939	Hydrophilic surface: 114.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.