MMsINC Database Search


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MMsINC code: MMs00625902

Type: Neutral
Formula: C₁₂H₁₀BrF₂N₃O

SMILES:

Brc1cnn(CC)c1C(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C12H10BrF2N3O/c1-2-18-11(8(13)6-16-18)12(19)17-10-4-3-7(14)5-9(10)15/h3-6H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8126 kcal/mol

Physical Properties
Molecular Weight: 330.132 g/mol	logS: -3.8454	SlogP: 3.4624	Reactive groups: 0

Topological Properties
Globularity: 0.138665	Sterimol/B1: 2.55017	Sterimol/B2: 2.71261	Sterimol/B3: 4.95883
Sterimol/B4: 8.13428	Sterimol/L: 13.4185

Surface and Volume Properties
Accessible surface: 486.049	Positive charged surface: 231.839	Negative charged surface: 254.21	Volume: 247.625
Hydrophobic surface: 418.757	Hydrophilic surface: 67.292

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.