MMsINC Database Search


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MMsINC code: MMs02265098

Type: Neutral
Formula: C₉H₇ClN₂O₂

SMILES:

ClCC(=O)Nc1oc2c(n1)cccc2

InChI:

InChI=1/C9H7ClN2O2/c10-5-8(13)12-9-11-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.504 kcal/mol

Physical Properties
Molecular Weight: 210.62 g/mol	logS: -3.584	SlogP: 2.0051	Reactive groups: 1

Topological Properties
Globularity: 0.00733161	Sterimol/B1: 2.37318	Sterimol/B2: 2.37692	Sterimol/B3: 3.43668
Sterimol/B4: 4.40573	Sterimol/L: 13.6477

Surface and Volume Properties
Accessible surface: 402.379	Positive charged surface: 204.811	Negative charged surface: 197.568	Volume: 177.5
Hydrophobic surface: 225.315	Hydrophilic surface: 177.064

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.