MMsINC Database Search


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

MMsINC code: MMs01535672

Type: Neutral
Formula: C₉H₇ClN₂O

SMILES:

ClC1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C9H7ClN2O/c1-12-8(13)6-4-2-3-5-7(6)11-9(12)10/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6973 kcal/mol

Physical Properties
Molecular Weight: 194.621 g/mol	logS: -2.9067	SlogP: 1.9985	Reactive groups: 0

Topological Properties
Globularity: 0.0122687	Sterimol/B1: 2.09995	Sterimol/B2: 2.51308	Sterimol/B3: 3.51518
Sterimol/B4: 4.93186	Sterimol/L: 10.9519

Surface and Volume Properties
Accessible surface: 361.005	Positive charged surface: 189.933	Negative charged surface: 171.073	Volume: 168.875
Hydrophobic surface: 238.622	Hydrophilic surface: 122.383

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.