MMsINC Database Search


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MMsINC code: MMs00401821

Type: Neutral
Formula: C₂₂H₁₅Cl₂N₃O

SMILES:

Clc1ccc(NC(=O)\C=C\c2ccc(Cl)cc2)cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H15Cl2N3O/c23-15-8-5-14(6-9-15)7-12-21(28)25-16-10-11-18(24)17(13-16)22-26-19-3-1-2-4-20(19)27-22/h1-13H,(H,25,28)(H,26,27)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9385 kcal/mol

Physical Properties
Molecular Weight: 408.288 g/mol	logS: -8.43463	SlogP: 6.1886	Reactive groups: 0

Topological Properties
Globularity: 0.00989805	Sterimol/B1: 2.48243	Sterimol/B2: 2.57621	Sterimol/B3: 2.98431
Sterimol/B4: 8.18244	Sterimol/L: 22.254

Surface and Volume Properties
Accessible surface: 661.357	Positive charged surface: 301.04	Negative charged surface: 360.318	Volume: 364.5
Hydrophobic surface: 590.85	Hydrophilic surface: 70.507

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

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Ions/Tautomers related molecules: no related molecules available.