MMsINC Database Search


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MMsINC code: MMs00660830

Type: Neutral
Formula: C₁₈H₁₆BrN₃O

SMILES:

Brc1ccc(cc1)C(=O)Nc1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C18H16BrN3O/c1-12-17(20-18(23)14-8-10-15(19)11-9-14)13(2)22(21-12)16-6-4-3-5-7-16/h3-11H,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9161 kcal/mol

Physical Properties
Molecular Weight: 370.25 g/mol	logS: -5.22595	SlogP: 4.50394	Reactive groups: 0

Topological Properties
Globularity: 0.0466045	Sterimol/B1: 2.10815	Sterimol/B2: 2.24764	Sterimol/B3: 4.31486
Sterimol/B4: 6.82167	Sterimol/L: 18.8065

Surface and Volume Properties
Accessible surface: 588.643	Positive charged surface: 273.603	Negative charged surface: 315.039	Volume: 319.25
Hydrophobic surface: 540.548	Hydrophilic surface: 48.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.