MMsINC Database Search


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

MMsINC code: MMs00064990

Type: Neutral
Formula: C₁₄H₁₄ClNO

SMILES:

Clc1c2c(nc(C)c1CC=C)c(OC)ccc2

InChI:

InChI=1/C14H14ClNO/c1-4-6-10-9(2)16-14-11(13(10)15)7-5-8-12(14)17-3/h4-5,7-8H,1,6H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1076 kcal/mol

Physical Properties
Molecular Weight: 247.725 g/mol	logS: -4.22964	SlogP: 3.93369	Reactive groups: 0

Topological Properties
Globularity: 0.0513971	Sterimol/B1: 2.21364	Sterimol/B2: 2.50823	Sterimol/B3: 3.73352
Sterimol/B4: 7.29699	Sterimol/L: 13.3051

Surface and Volume Properties
Accessible surface: 457.456	Positive charged surface: 281.25	Negative charged surface: 170.614	Volume: 238.25
Hydrophobic surface: 391.497	Hydrophilic surface: 65.959

Pharmacophoric Properties
Hydrogen bond donors: 0	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.