MMsINC Database Search


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MMsINC code: MMs02702893

Type: Neutral
Formula: C₈H₉ClN₂O

SMILES:

ClCC(=O)Nc1ncccc1C

InChI:

InChI=1/C8H9ClN2O/c1-6-3-2-4-10-8(6)11-7(12)5-9/h2-4H,5H2,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4546 kcal/mol

Physical Properties
Molecular Weight: 184.626 g/mol	logS: -1.56584	SlogP: 1.56732	Reactive groups: 1

Topological Properties
Globularity: 0.0250947	Sterimol/B1: 1.97712	Sterimol/B2: 2.37913	Sterimol/B3: 2.512
Sterimol/B4: 6.75238	Sterimol/L: 11.9744

Surface and Volume Properties
Accessible surface: 374.633	Positive charged surface: 215.055	Negative charged surface: 159.578	Volume: 166.5
Hydrophobic surface: 250.141	Hydrophilic surface: 124.492

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.