MMsINC Database Search


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MMsINC code: MMs00597701

Type: Neutral
Formula: C₁₃H₉BrFNO

SMILES:

Brc1ccccc1NC(=O)c1ccccc1F

InChI:

InChI=1/C13H9BrFNO/c14-10-6-2-4-8-12(10)16-13(17)9-5-1-3-7-11(9)15/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.25 kcal/mol

Physical Properties
Molecular Weight: 294.123 g/mol	logS: -4.74024	SlogP: 3.8405	Reactive groups: 0

Topological Properties
Globularity: 0.0156435	Sterimol/B1: 2.25152	Sterimol/B2: 3.14925	Sterimol/B3: 3.85169
Sterimol/B4: 5.2758	Sterimol/L: 14.2374

Surface and Volume Properties
Accessible surface: 446.979	Positive charged surface: 186.283	Negative charged surface: 260.696	Volume: 231
Hydrophobic surface: 419.83	Hydrophilic surface: 27.149

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.