MMsINC Database Search


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MMsINC code: MMs02947837

Type: Neutral
Formula: C₁₄H₁₁BrFNO

SMILES:

Brc1ccc(NC(=O)c2ccc(F)cc2C)cc1

InChI:

InChI=1/C14H11BrFNO/c1-9-8-11(16)4-7-13(9)14(18)17-12-5-2-10(15)3-6-12/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3299 kcal/mol

Physical Properties
Molecular Weight: 308.15 g/mol	logS: -5.21416	SlogP: 4.14892	Reactive groups: 0

Topological Properties
Globularity: 0.0301251	Sterimol/B1: 2.00638	Sterimol/B2: 2.17523	Sterimol/B3: 3.23604
Sterimol/B4: 6.54188	Sterimol/L: 15.895

Surface and Volume Properties
Accessible surface: 473.524	Positive charged surface: 205.207	Negative charged surface: 268.317	Volume: 247.625
Hydrophobic surface: 449.856	Hydrophilic surface: 23.668

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.