MMsINC Database Search


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MMsINC code: MMs00045468

Type: Neutral
Formula: C₉H₅Cl₃N₂O

SMILES:

Clc1ccc(cc1)-c1nc(on1)C(Cl)Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.109 kcal/mol

Physical Properties
Molecular Weight: 263.511 g/mol	logS: -5.30287	SlogP: 3.9617	Reactive groups: 0

Topological Properties
Globularity: 0.0128502	Sterimol/B1: 2.50243	Sterimol/B2: 2.6557	Sterimol/B3: 2.75647
Sterimol/B4: 5.27233	Sterimol/L: 14.6111

Surface and Volume Properties
Accessible surface: 426.762	Positive charged surface: 122.75	Negative charged surface: 304.012	Volume: 202
Hydrophobic surface: 247.602	Hydrophilic surface: 179.16

Pharmacophoric Properties
Hydrogen bond donors: 0	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.