MMsINC Database Search


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

MMsINC code: MMs00135317

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NCc1ccncc1)C

InChI:

InChI=1/C15H14Cl2N2O2/c1-10(21-14-3-2-12(16)8-13(14)17)15(20)19-9-11-4-6-18-7-5-11/h2-8,10H,9H2,1H3,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9708 kcal/mol

Physical Properties
Molecular Weight: 325.195 g/mol	logS: -3.91338	SlogP: 3.7385	Reactive groups: 0

Topological Properties
Globularity: 0.0783183	Sterimol/B1: 1.969	Sterimol/B2: 4.30556	Sterimol/B3: 4.67218
Sterimol/B4: 5.59579	Sterimol/L: 17.1846

Surface and Volume Properties
Accessible surface: 559.529	Positive charged surface: 295.85	Negative charged surface: 263.679	Volume: 286.375
Hydrophobic surface: 477.131	Hydrophilic surface: 82.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.