MMsINC Database Search


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MMsINC code: MMs02664553

Type: Neutral
Formula: C₁₂H₉BrFN₃

SMILES:

Brc1cc(\N=C\c2ccc(F)cc2)c(nc1)N

InChI:

InChI=1/C12H9BrFN3/c13-9-5-11(12(15)17-7-9)16-6-8-1-3-10(14)4-2-8/h1-7H,(H2,15,17)/b16-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.13 kcal/mol

Physical Properties
Molecular Weight: 294.127 g/mol	logS: -3.46899	SlogP: 3.316	Reactive groups: 0

Topological Properties
Globularity: 0.0405863	Sterimol/B1: 2.097	Sterimol/B2: 3.77295	Sterimol/B3: 3.94123
Sterimol/B4: 5.57689	Sterimol/L: 14.4335

Surface and Volume Properties
Accessible surface: 468.87	Positive charged surface: 233.568	Negative charged surface: 235.303	Volume: 231.5
Hydrophobic surface: 370.528	Hydrophilic surface: 98.342

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.