MMsINC Database Search


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MMsINC code: MMs00596361

Type: Neutral
Formula: C₁₅H₁₀Cl₃N₃

SMILES:

Clc1cc(Cl)ccc1-c1ncnn1-c1cc(Cl)c(cc1)C

InChI:

InChI=1/C15H10Cl3N3/c1-9-2-4-11(7-13(9)17)21-15(19-8-20-21)12-5-3-10(16)6-14(12)18/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5193 kcal/mol

Physical Properties
Molecular Weight: 338.625 g/mol	logS: -6.75025	SlogP: 5.20292	Reactive groups: 0

Topological Properties
Globularity: 0.11136	Sterimol/B1: 3.58414	Sterimol/B2: 3.71604	Sterimol/B3: 4.96889
Sterimol/B4: 7.42274	Sterimol/L: 12.3875

Surface and Volume Properties
Accessible surface: 519.301	Positive charged surface: 209.173	Negative charged surface: 310.128	Volume: 285.75
Hydrophobic surface: 456.397	Hydrophilic surface: 62.904

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.