MMsINC Database Search


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MMsINC code: MMs01593010

Type: Neutral
Formula: C₁₇H₁₁BrFNO₂

SMILES:

Brc1cc(\C=C\C(=O)c2ccc(OCC#N)cc2)c(F)cc1

InChI:

InChI=1/C17H11BrFNO2/c18-14-4-7-16(19)13(11-14)3-8-17(21)12-1-5-15(6-2-12)22-10-9-20/h1-8,11H,10H2/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6894 kcal/mol

Physical Properties
Molecular Weight: 360.182 g/mol	logS: -5.77663	SlogP: 4.38668	Reactive groups: 1

Topological Properties
Globularity: 0.00270196	Sterimol/B1: 2.37153	Sterimol/B2: 2.37858	Sterimol/B3: 2.54488
Sterimol/B4: 8.23467	Sterimol/L: 18.3678

Surface and Volume Properties
Accessible surface: 568.003	Positive charged surface: 227.792	Negative charged surface: 340.211	Volume: 294.75
Hydrophobic surface: 431.652	Hydrophilic surface: 136.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.