MMsINC Database Search


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

MMsINC code: MMs02819760

Type: Neutral
Formula: C₁₁H₁₀ClN₃

SMILES:

Clc1ccc(cc1)-c1c(ncnc1N)C

InChI:

InChI=1/C11H10ClN3/c1-7-10(11(13)15-6-14-7)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7126 kcal/mol

Physical Properties
Molecular Weight: 219.675 g/mol	logS: -3.79394	SlogP: 2.68762	Reactive groups: 0

Topological Properties
Globularity: 0.137586	Sterimol/B1: 2.09037	Sterimol/B2: 2.68263	Sterimol/B3: 3.71936
Sterimol/B4: 6.96279	Sterimol/L: 13.2773

Surface and Volume Properties
Accessible surface: 407.996	Positive charged surface: 231.78	Negative charged surface: 174.53	Volume: 201.25
Hydrophobic surface: 288.341	Hydrophilic surface: 119.655

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.