MMsINC Database Search


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MMsINC code: MMs02812278

Type: Neutral
Formula: C₁₉H₁₁BrF₂N₂O₄

SMILES:

Brc1cc(F)c(cc1)CN1C(=O)C2(CC(=O)NC2=O)c2c(ccc(F)c2)C1=O

InChI:

InChI=1/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3393 kcal/mol

Physical Properties
Molecular Weight: 449.207 g/mol	logS: -5.78421	SlogP: 2.4606	Reactive groups: 0

Topological Properties
Globularity: 0.155366	Sterimol/B1: 2.47944	Sterimol/B2: 4.11218	Sterimol/B3: 4.51833
Sterimol/B4: 8.40417	Sterimol/L: 14.8005

Surface and Volume Properties
Accessible surface: 565.709	Positive charged surface: 232.947	Negative charged surface: 332.762	Volume: 329.125
Hydrophobic surface: 410.504	Hydrophilic surface: 155.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.