MMsINC Database Search


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

MMsINC code: MMs00583188

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₂O

SMILES:

Clc1ccccc1C1=NCC(=O)Nc2c1cc(Cl)cc2

InChI:

InChI=1/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8648 kcal/mol

Physical Properties
Molecular Weight: 305.164 g/mol	logS: -5.37197	SlogP: 3.7829	Reactive groups: 0

Topological Properties
Globularity: 0.191981	Sterimol/B1: 2.73843	Sterimol/B2: 4.77326	Sterimol/B3: 5.33124
Sterimol/B4: 6.41419	Sterimol/L: 12.1806

Surface and Volume Properties
Accessible surface: 479.93	Positive charged surface: 215.413	Negative charged surface: 264.517	Volume: 259
Hydrophobic surface: 403.647	Hydrophilic surface: 76.283

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.