MMsINC Database Search


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

MMsINC code: MMs00445789

Type: Neutral
Formula: C₁₆H₁₂ClN₃

SMILES:

Clc1ccc(Nc2nnc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C16H12ClN3/c17-13-6-8-14(9-7-13)18-16-11-10-15(19-20-16)12-4-2-1-3-5-12/h1-11H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5059 kcal/mol

Physical Properties
Molecular Weight: 281.746 g/mol	logS: -5.18061	SlogP: 4.5406	Reactive groups: 0

Topological Properties
Globularity: 0.0170403	Sterimol/B1: 2.55867	Sterimol/B2: 3.00819	Sterimol/B3: 3.66602
Sterimol/B4: 5.67912	Sterimol/L: 16.6566

Surface and Volume Properties
Accessible surface: 509.199	Positive charged surface: 235.063	Negative charged surface: 268.729	Volume: 264.625
Hydrophobic surface: 456.5	Hydrophilic surface: 52.699

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.