MMsINC Database Search


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MMsINC code: MMs03563680

Type: Neutral
Formula: C₂₂H₁₃Br₂N₃O

SMILES:

Brc1ccc(\N=C\2/Oc3c(C=C/2c2[nH]c4c(n2)cccc4)cc(Br)cc3)cc1

InChI:

InChI=1/C22H13Br2N3O/c23-14-5-8-16(9-6-14)25-22-17(12-13-11-15(24)7-10-20(13)28-22)21-26-18-3-1-2-4-19(18)27-21/h1-12H,(H,26,27)/b25-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5861 kcal/mol

Physical Properties
Molecular Weight: 495.174 g/mol	logS: -8.89942	SlogP: 6.7511	Reactive groups: 0

Topological Properties
Globularity: 0.0441739	Sterimol/B1: 3.42556	Sterimol/B2: 3.70656	Sterimol/B3: 7.33372
Sterimol/B4: 8.11636	Sterimol/L: 16.0196

Surface and Volume Properties
Accessible surface: 683.371	Positive charged surface: 284.27	Negative charged surface: 399.101	Volume: 379
Hydrophobic surface: 642.752	Hydrophilic surface: 40.619

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.