MMsINC Database Search


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MMsINC code: MMs00187204

Type: Neutral
Formula: C₁₇H₁₄BrFN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2cc(F)ccc2)cc1

InChI:

InChI=1/C17H14BrFN2O2/c18-12-4-6-15(7-5-12)21-10-11(8-16(21)22)17(23)20-14-3-1-2-13(19)9-14/h1-7,9,11H,8,10H2,(H,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6797 kcal/mol

Physical Properties
Molecular Weight: 377.213 g/mol	logS: -4.65002	SlogP: 3.5798	Reactive groups: 0

Topological Properties
Globularity: 0.026169	Sterimol/B1: 2.21627	Sterimol/B2: 3.77892	Sterimol/B3: 4.08493
Sterimol/B4: 5.09474	Sterimol/L: 18.7526

Surface and Volume Properties
Accessible surface: 569.077	Positive charged surface: 265	Negative charged surface: 304.076	Volume: 302.375
Hydrophobic surface: 497.679	Hydrophilic surface: 71.398

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.