MMsINC Database Search


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MMsINC code: MMs00714658

Type: Neutral
Formula: C₁₁H₈BrF₂N₃O

SMILES:

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

InChI:

InChI=1/C11H8BrF2N3O/c1-17-10(7(12)5-15-17)11(18)16-9-3-2-6(13)4-8(9)14/h2-5H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6464 kcal/mol

Physical Properties
Molecular Weight: 316.105 g/mol	logS: -3.51819	SlogP: 3.0723	Reactive groups: 0

Topological Properties
Globularity: 0.110308	Sterimol/B1: 2.10279	Sterimol/B2: 2.77501	Sterimol/B3: 4.4183
Sterimol/B4: 7.06105	Sterimol/L: 13.583

Surface and Volume Properties
Accessible surface: 460.285	Positive charged surface: 219.303	Negative charged surface: 240.982	Volume: 229.5
Hydrophobic surface: 410.146	Hydrophilic surface: 50.139

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.