MMsINC Database Search


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

MMsINC code: MMs02198958

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccncc1

InChI:

InChI=1/C13H11ClN2O2/c1-18-12-3-2-9(8-11(12)14)13(17)16-10-4-6-15-7-5-10/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2017 kcal/mol

Physical Properties
Molecular Weight: 262.696 g/mol	logS: -2.8814	SlogP: 2.9959	Reactive groups: 0

Topological Properties
Globularity: 0.015762	Sterimol/B1: 2.50065	Sterimol/B2: 2.84438	Sterimol/B3: 3.5221
Sterimol/B4: 5.40633	Sterimol/L: 15.6859

Surface and Volume Properties
Accessible surface: 471.19	Positive charged surface: 289.989	Negative charged surface: 181.201	Volume: 234.75
Hydrophobic surface: 412.179	Hydrophilic surface: 59.011

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.