MMsINC Database Search


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MMsINC code: MMs01336360

Type: Neutral
Formula: C₁₅H₁₂Cl₃N₃O₄

SMILES:

Clc1cc(C(OCC(=O)Nc2ncc(Cl)cc2Cl)=O)c(OC)cc1N

InChI:

InChI=1/C15H12Cl3N3O4/c1-24-12-4-11(19)9(17)3-8(12)15(23)25-6-13(22)21-14-10(18)2-7(16)5-20-14/h2-5H,6,19H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.652 kcal/mol

Physical Properties
Molecular Weight: 404.637 g/mol	logS: -4.79029	SlogP: 3.4281	Reactive groups: 0

Topological Properties
Globularity: 0.00376427	Sterimol/B1: 2.3761	Sterimol/B2: 2.37744	Sterimol/B3: 2.57385
Sterimol/B4: 8.40418	Sterimol/L: 18.5482

Surface and Volume Properties
Accessible surface: 626.05	Positive charged surface: 324.837	Negative charged surface: 301.213	Volume: 321.75
Hydrophobic surface: 481.231	Hydrophilic surface: 144.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.