MMsINC Database Search


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

MMsINC code: MMs03148180

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1N=Nc1cc(ccc1O)C(C)C

InChI:

InChI=1/C15H14Cl2N2O/c1-9(2)10-3-6-15(20)14(7-10)19-18-13-5-4-11(16)8-12(13)17/h3-9,20H,1-2H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4854 kcal/mol

Physical Properties
Molecular Weight: 309.196 g/mol	logS: -5.88867	SlogP: 6.2378	Reactive groups: 0

Topological Properties
Globularity: 0.0398693	Sterimol/B1: 2.3739	Sterimol/B2: 3.94443	Sterimol/B3: 4.87164
Sterimol/B4: 6.36075	Sterimol/L: 15.8449

Surface and Volume Properties
Accessible surface: 545.909	Positive charged surface: 257.566	Negative charged surface: 288.343	Volume: 279
Hydrophobic surface: 457.472	Hydrophilic surface: 88.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.