MMsINC Database Search


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MMsINC code: MMs00143938

Type: Neutral
Formula: C₁₉H₁₃BrFNO

SMILES:

Brc1cc(F)c(NC(=O)c2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C19H13BrFNO/c20-16-10-11-18(17(21)12-16)22-19(23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0054 kcal/mol

Physical Properties
Molecular Weight: 370.221 g/mol	logS: -7.16662	SlogP: 5.5075	Reactive groups: 0

Topological Properties
Globularity: 0.00699176	Sterimol/B1: 2.5813	Sterimol/B2: 2.63123	Sterimol/B3: 3.64677
Sterimol/B4: 4.36277	Sterimol/L: 19.986

Surface and Volume Properties
Accessible surface: 573.3	Positive charged surface: 222.87	Negative charged surface: 339.358	Volume: 310.375
Hydrophobic surface: 538.946	Hydrophilic surface: 34.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.