MMsINC Database Search


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MMsINC code: MMs00005868

Type: Neutral
Formula: C₉H₅Cl₃N₂O

SMILES:

ClC(Cl)(Cl)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0476 kcal/mol

Physical Properties
Molecular Weight: 263.511 g/mol	logS: -4.59921	SlogP: 3.2501	Reactive groups: 0

Topological Properties
Globularity: 0.0337422	Sterimol/B1: 3.51456	Sterimol/B2: 3.5176	Sterimol/B3: 4.41357
Sterimol/B4: 4.7499	Sterimol/L: 11.7405

Surface and Volume Properties
Accessible surface: 412.676	Positive charged surface: 124.165	Negative charged surface: 288.511	Volume: 199.875
Hydrophobic surface: 168.2	Hydrophilic surface: 244.476

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.