MMsINC Database Search


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MMsINC code: MMs02723241

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4317 kcal/mol

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

Topological Properties
Globularity: 0.0221613	Sterimol/B1: 3.00565	Sterimol/B2: 3.43148	Sterimol/B3: 3.67308
Sterimol/B4: 5.1536	Sterimol/L: 18.7129

Surface and Volume Properties
Accessible surface: 562.354	Positive charged surface: 265.349	Negative charged surface: 297.004	Volume: 301.125
Hydrophobic surface: 494.561	Hydrophilic surface: 67.793

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.