MMsINC Database Search


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

MMsINC code: MMs02706295

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccc(N)cc1OC

InChI:

InChI=1/C14H13ClN2O2/c1-19-13-8-9(16)6-7-12(13)17-14(18)10-4-2-3-5-11(10)15/h2-8H,16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8967 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.86042	SlogP: 3.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0208111	Sterimol/B1: 2.47971	Sterimol/B2: 2.69553	Sterimol/B3: 2.96059
Sterimol/B4: 7.78011	Sterimol/L: 14.9038

Surface and Volume Properties
Accessible surface: 492.776	Positive charged surface: 298.767	Negative charged surface: 194.009	Volume: 251.125
Hydrophobic surface: 402.314	Hydrophilic surface: 90.462

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.