MMsINC Database Search


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MMsINC code: MMs01106096

Type: Neutral
Formula: C₂₃H₁₅Cl₂N₃O₃

SMILES:

Clc1cc(O)ccc1N=Nc1cc(C(=O)Nc2ccc(Cl)cc2)c(O)c2c1cccc2

InChI:

InChI=1/C23H15Cl2N3O3/c24-13-5-7-14(8-6-13)26-23(31)18-12-21(16-3-1-2-4-17(16)22(18)30)28-27-20-10-9-15(29)11-19(20)25/h1-12,29-30H,(H,26,31)/b28-27+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.049 kcal/mol

Physical Properties
Molecular Weight: 452.297 g/mol	logS: -7.87023	SlogP: 7.2255	Reactive groups: 0

Topological Properties
Globularity: 0.0136755	Sterimol/B1: 2.78619	Sterimol/B2: 2.89555	Sterimol/B3: 3.33449
Sterimol/B4: 11.0342	Sterimol/L: 18.4719

Surface and Volume Properties
Accessible surface: 697.223	Positive charged surface: 311.625	Negative charged surface: 374.783	Volume: 389.875
Hydrophobic surface: 580.51	Hydrophilic surface: 116.713

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.