MMsINC Database Search


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MMsINC code: MMs01736196

Type: Neutral
Formula: C₁₂H₈Cl₃N₃O

SMILES:

Clc1cc(NC(=O)Nc2ncc(Cl)cc2)ccc1Cl

InChI:

InChI=1/C12H8Cl3N3O/c13-7-1-4-11(16-6-7)18-12(19)17-8-2-3-9(14)10(15)5-8/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)=45.319 kcal/mol

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

Topological Properties
Globularity: 0.0191852	Sterimol/B1: 2.097	Sterimol/B2: 3.25726	Sterimol/B3: 3.84262
Sterimol/B4: 4.46574	Sterimol/L: 16.5524

Surface and Volume Properties
Accessible surface: 501.971	Positive charged surface: 206.452	Negative charged surface: 295.519	Volume: 251.375
Hydrophobic surface: 426.933	Hydrophilic surface: 75.038

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.