MMsINC Database Search


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MMsINC code: MMs02107091

Type: Neutral
Formula: C₈H₉ClN₂O₂

SMILES:

Clc1cc(ccc1)CONC(=O)N

InChI:

InChI=1/C8H9ClN2O2/c9-7-3-1-2-6(4-7)5-13-11-8(10)12/h1-4H,5H2,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9307 kcal/mol

Physical Properties
Molecular Weight: 200.625 g/mol	logS: -2.46707	SlogP: 1.7063	Reactive groups: 0

Topological Properties
Globularity: 0.0709648	Sterimol/B1: 2.41951	Sterimol/B2: 3.36656	Sterimol/B3: 3.37229
Sterimol/B4: 5.93812	Sterimol/L: 13.044

Surface and Volume Properties
Accessible surface: 406.937	Positive charged surface: 209.748	Negative charged surface: 197.189	Volume: 174.5
Hydrophobic surface: 248.154	Hydrophilic surface: 158.783

Pharmacophoric Properties
Hydrogen bond donors: 2	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.