MMsINC Database Search


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

MMsINC code: MMs02846226

Type: Neutral
Formula: C₈H₈ClNO

SMILES:

Clc1cc(\C=N\C)c(O)cc1

InChI:

InChI=1/C8H8ClNO/c1-10-5-6-4-7(9)2-3-8(6)11/h2-5,11H,1H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.255 kcal/mol

Physical Properties
Molecular Weight: 169.611 g/mol	logS: -1.8581	SlogP: 2.0943	Reactive groups: 0

Topological Properties
Globularity: 0.0178435	Sterimol/B1: 2.34139	Sterimol/B2: 2.40569	Sterimol/B3: 3.93416
Sterimol/B4: 4.20977	Sterimol/L: 11.3818

Surface and Volume Properties
Accessible surface: 364.442	Positive charged surface: 224.317	Negative charged surface: 140.125	Volume: 156.125
Hydrophobic surface: 304.82	Hydrophilic surface: 59.622

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.