MMsINC Database Search


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

MMsINC code: MMs02706227

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(N)cc1OC

InChI:

InChI=1/C14H12Cl2N2O2/c1-20-13-7-9(17)3-5-12(13)18-14(19)10-4-2-8(15)6-11(10)16/h2-7H,17H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8508 kcal/mol

Physical Properties
Molecular Weight: 311.168 g/mol	logS: -4.59471	SlogP: 3.8365	Reactive groups: 0

Topological Properties
Globularity: 0.0204102	Sterimol/B1: 2.47707	Sterimol/B2: 2.6958	Sterimol/B3: 2.96
Sterimol/B4: 7.81337	Sterimol/L: 16.1012

Surface and Volume Properties
Accessible surface: 520.468	Positive charged surface: 275.575	Negative charged surface: 244.893	Volume: 266.125
Hydrophobic surface: 428.514	Hydrophilic surface: 91.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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.