MMsINC Database Search


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MMsINC code: MMs00187205

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.964 kcal/mol

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

Topological Properties
Globularity: 0.0850338	Sterimol/B1: 3.48429	Sterimol/B2: 3.92069	Sterimol/B3: 4.42856
Sterimol/B4: 5.50206	Sterimol/L: 17.1942

Surface and Volume Properties
Accessible surface: 565.123	Positive charged surface: 263.865	Negative charged surface: 301.258	Volume: 305.875
Hydrophobic surface: 501.273	Hydrophilic surface: 63.85

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.