MMsINC Database Search


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MMsINC code: MMs03244363

Type: Neutral
Formula: C₈H₉ClN₂O

SMILES:

ClCCC(=O)Nc1cccnc1

InChI:

InChI=1/C8H9ClN2O/c9-4-3-8(12)11-7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1209 kcal/mol

Physical Properties
Molecular Weight: 184.626 g/mol	logS: -0.97603	SlogP: 1.649	Reactive groups: 1

Topological Properties
Globularity: 0.0324907	Sterimol/B1: 2.51202	Sterimol/B2: 2.59348	Sterimol/B3: 2.98627
Sterimol/B4: 5.13461	Sterimol/L: 13.5824

Surface and Volume Properties
Accessible surface: 378.848	Positive charged surface: 236.783	Negative charged surface: 142.065	Volume: 165.5
Hydrophobic surface: 247.171	Hydrophilic surface: 131.677

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

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Ions/Tautomers related molecules: no related molecules available.