MMsINC Database Search


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MMsINC code: MMs00152222

Type: Neutral
Formula: C₁₇H₁₄BrFN₂O₂

SMILES:

Brc1ccccc1NC(=O)C1CC(=O)N(C1)c1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2341 kcal/mol

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

Topological Properties
Globularity: 0.0262977	Sterimol/B1: 2.45697	Sterimol/B2: 2.54377	Sterimol/B3: 3.83744
Sterimol/B4: 6.73723	Sterimol/L: 17.5693

Surface and Volume Properties
Accessible surface: 553.586	Positive charged surface: 264.35	Negative charged surface: 289.236	Volume: 302
Hydrophobic surface: 487.718	Hydrophilic surface: 65.868

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.