MMsINC Database Search


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MMsINC code: MMs02723242

Type: Neutral
Formula: C₁₇H₁₄BrFN₂O₂

SMILES:

Brc1cc(F)c(NC(=O)C2CC(=O)N(C2)c2ccccc2)cc1

InChI:

InChI=1/C17H14BrFN2O2/c18-12-6-7-15(14(19)9-12)20-17(23)11-8-16(22)21(10-11)13-4-2-1-3-5-13/h1-7,9,11H,8,10H2,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8479 kcal/mol

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

Topological Properties
Globularity: 0.0863441	Sterimol/B1: 3.5871	Sterimol/B2: 3.64595	Sterimol/B3: 3.87951
Sterimol/B4: 6.60055	Sterimol/L: 16.527

Surface and Volume Properties
Accessible surface: 563.542	Positive charged surface: 263.502	Negative charged surface: 300.04	Volume: 302.375
Hydrophobic surface: 500.96	Hydrophilic surface: 62.582

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.