MMsINC Database Search


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MMsINC code: MMs00689767

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₃

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C18H13Cl2N3O3/c1-9-14(16(23-26-9)15-11(19)6-4-7-12(15)20)18(25)22-13-8-3-2-5-10(13)17(21)24/h2-8H,1H3,(H2,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0172 kcal/mol

Physical Properties
Molecular Weight: 390.226 g/mol	logS: -6.43049	SlogP: 4.30802	Reactive groups: 0

Topological Properties
Globularity: 0.235964	Sterimol/B1: 2.28632	Sterimol/B2: 3.52073	Sterimol/B3: 5.50908
Sterimol/B4: 10.0663	Sterimol/L: 12.7109

Surface and Volume Properties
Accessible surface: 566.07	Positive charged surface: 259.309	Negative charged surface: 306.761	Volume: 324.875
Hydrophobic surface: 453.966	Hydrophilic surface: 112.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.