MMsINC Database Search


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MMsINC code: MMs01268596

Type: Neutral
Formula: C₁₃H₈Cl₅N₃O

SMILES:

Clc1cc(Cl)cc(Cl)c1NNC(=O)Nc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C13H8Cl5N3O/c14-6-3-10(17)12(11(18)4-6)20-21-13(22)19-7-1-2-8(15)9(16)5-7/h1-5,20H,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0395 kcal/mol

Physical Properties
Molecular Weight: 399.492 g/mol	logS: -6.62079	SlogP: 6.1022	Reactive groups: 0

Topological Properties
Globularity: 0.0430457	Sterimol/B1: 2.86601	Sterimol/B2: 3.28283	Sterimol/B3: 4.47532
Sterimol/B4: 5.23868	Sterimol/L: 18.6089

Surface and Volume Properties
Accessible surface: 572.909	Positive charged surface: 158.504	Negative charged surface: 414.405	Volume: 300
Hydrophobic surface: 509.636	Hydrophilic surface: 63.273

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.