MMsINC Database Search


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MMsINC code: MMs01760764

Type: Neutral
Formula: C₂₃H₁₆BrFN₂O

SMILES:

Brc1nc(c(n1CC(=O)c1ccc(F)cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H16BrFN2O/c24-23-26-21(17-7-3-1-4-8-17)22(18-9-5-2-6-10-18)27(23)15-20(28)16-11-13-19(25)14-12-16/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2486 kcal/mol

Physical Properties
Molecular Weight: 435.296 g/mol	logS: -8.75983	SlogP: 6.268	Reactive groups: 0

Topological Properties
Globularity: 0.0791515	Sterimol/B1: 3.17584	Sterimol/B2: 4.17689	Sterimol/B3: 6.27569
Sterimol/B4: 6.38587	Sterimol/L: 17.6254

Surface and Volume Properties
Accessible surface: 631.879	Positive charged surface: 277.774	Negative charged surface: 354.105	Volume: 372.25
Hydrophobic surface: 597.96	Hydrophilic surface: 33.919

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.