MMsINC Database Search


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MMsINC code: MMs00772251

Type: Neutral
Formula: C₁₆H₁₃BrFNO

SMILES:

Brc1cc(F)c(N\C(=C\C(=O)c2ccccc2)\C)cc1

InChI:

InChI=1/C16H13BrFNO/c1-11(9-16(20)12-5-3-2-4-6-12)19-15-8-7-13(17)10-14(15)18/h2-10,19H,1H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4538 kcal/mol

Physical Properties
Molecular Weight: 334.188 g/mol	logS: -5.24469	SlogP: 4.7868	Reactive groups: 1

Topological Properties
Globularity: 0.071625	Sterimol/B1: 2.12852	Sterimol/B2: 2.65048	Sterimol/B3: 4.85122
Sterimol/B4: 6.67887	Sterimol/L: 16.5538

Surface and Volume Properties
Accessible surface: 525.554	Positive charged surface: 228.794	Negative charged surface: 296.76	Volume: 278.375
Hydrophobic surface: 493.12	Hydrophilic surface: 32.434

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

MMs00772252
CHEMBRIDGE-ZINC04591022