MMsINC Database Search


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

MMsINC code: MMs00845950

Type: Neutral
Formula: C₁₃H₉ClN₂O

SMILES:

Clc1cc(ccc1N)-c1oc2c(n1)cccc2

InChI:

InChI=1/C13H9ClN2O/c14-9-7-8(5-6-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6839 kcal/mol

Physical Properties
Molecular Weight: 244.681 g/mol	logS: -5.15572	SlogP: 3.7304	Reactive groups: 0

Topological Properties
Globularity: 3.90347e-07	Sterimol/B1: 2.09734	Sterimol/B2: 2.1032	Sterimol/B3: 3.96164
Sterimol/B4: 4.66883	Sterimol/L: 14.4834

Surface and Volume Properties
Accessible surface: 447.963	Positive charged surface: 225.952	Negative charged surface: 222.011	Volume: 216.875
Hydrophobic surface: 354.081	Hydrophilic surface: 93.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.