MMsINC Database Search


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

MMsINC code: MMs02144831

Type: Neutral
Formula: C₁₀H₈ClNO

SMILES:

ClC=1C(=O)Nc2c(cccc2)C=1C

InChI:

InChI=1/C10H8ClNO/c1-6-7-4-2-3-5-8(7)12-10(13)9(6)11/h2-5H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.007 kcal/mol

Physical Properties
Molecular Weight: 193.633 g/mol	logS: -3.06297	SlogP: 2.7174	Reactive groups: 0

Topological Properties
Globularity: 0.0163502	Sterimol/B1: 2.10154	Sterimol/B2: 2.22762	Sterimol/B3: 2.51201
Sterimol/B4: 6.50795	Sterimol/L: 11.2658

Surface and Volume Properties
Accessible surface: 356.707	Positive charged surface: 172.388	Negative charged surface: 184.319	Volume: 172.875
Hydrophobic surface: 287.835	Hydrophilic surface: 68.872

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.