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MMsINC code: MMs00827919

Type: Neutral
Formula: C₁₂H₈Cl₃N₃O

SMILES:

Clc1cc(NC(=O)Nc2ncccc2Cl)ccc1Cl

InChI:

InChI=1/C12H8Cl3N3O/c13-8-4-3-7(6-10(8)15)17-12(19)18-11-9(14)2-1-5-16-11/h1-6H,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8404 kcal/mol

Physical Properties
Molecular Weight: 316.575 g/mol	logS: -4.50804	SlogP: 4.6858	Reactive groups: 0

Topological Properties
Globularity: 0.0163791	Sterimol/B1: 2.8723	Sterimol/B2: 3.00152	Sterimol/B3: 3.14065
Sterimol/B4: 5.83698	Sterimol/L: 15.599

Surface and Volume Properties
Accessible surface: 497.709	Positive charged surface: 213.269	Negative charged surface: 284.44	Volume: 251.375
Hydrophobic surface: 427.812	Hydrophilic surface: 69.897

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.