MMsINC Database Search


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MMsINC code: MMs00861351

Type: Neutral
Formula: C₁₂H₁₁BrFN₃O

SMILES:

Brc1cn(nc1C(=O)Nc1ccccc1F)CC

InChI:

InChI=1/C12H11BrFN3O/c1-2-17-7-8(13)11(16-17)12(18)15-10-6-4-3-5-9(10)14/h3-7H,2H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9105 kcal/mol

Physical Properties
Molecular Weight: 312.142 g/mol	logS: -3.55042	SlogP: 3.3233	Reactive groups: 0

Topological Properties
Globularity: 0.0221105	Sterimol/B1: 2.29055	Sterimol/B2: 2.84784	Sterimol/B3: 3.36728
Sterimol/B4: 7.71639	Sterimol/L: 14.4238

Surface and Volume Properties
Accessible surface: 489.237	Positive charged surface: 249.862	Negative charged surface: 239.375	Volume: 243.875
Hydrophobic surface: 402.976	Hydrophilic surface: 86.261

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.