MMsINC Database Search


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

MMsINC code: MMs00446780

Type: Neutral
Formula: C₁₀H₈ClN

SMILES:

Clc1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C10H8ClN/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0965 kcal/mol

Physical Properties
Molecular Weight: 177.634 g/mol	logS: -3.49289	SlogP: 3.19662	Reactive groups: 0

Topological Properties
Globularity: 0.017277	Sterimol/B1: 2.10392	Sterimol/B2: 2.18393	Sterimol/B3: 2.51209
Sterimol/B4: 7.2126	Sterimol/L: 10.0402

Surface and Volume Properties
Accessible surface: 355.66	Positive charged surface: 156.947	Negative charged surface: 193.402	Volume: 165.875
Hydrophobic surface: 327.416	Hydrophilic surface: 28.244

Pharmacophoric Properties
Hydrogen bond donors: 0	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.