MMsINC Database Search


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MMsINC code: MMs00637404

Type: Neutral
Formula: C₁₇H₁₃BrF₂N₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2cc(F)c(F)cc2)cc1

InChI:

InChI=1/C17H13BrF2N2O2/c18-11-1-4-13(5-2-11)22-9-10(7-16(22)23)17(24)21-12-3-6-14(19)15(20)8-12/h1-6,8,10H,7,9H2,(H,21,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2711 kcal/mol

Physical Properties
Molecular Weight: 395.203 g/mol	logS: -4.945	SlogP: 3.7189	Reactive groups: 0

Topological Properties
Globularity: 0.0884089	Sterimol/B1: 2.80411	Sterimol/B2: 4.69898	Sterimol/B3: 4.85104
Sterimol/B4: 5.1916	Sterimol/L: 17.1919

Surface and Volume Properties
Accessible surface: 571.1	Positive charged surface: 254.18	Negative charged surface: 316.92	Volume: 306.625
Hydrophobic surface: 505.222	Hydrophilic surface: 65.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.