MMsINC Database Search


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MMsINC code: MMs02874857

Type: Neutral
Formula: C₁₄H₁₀BrNO₂

SMILES:

Brc1ccccc1-c1cc(ccc1)CON=C=O

InChI:

InChI=1/C14H10BrNO2/c15-14-7-2-1-6-13(14)12-5-3-4-11(8-12)9-18-16-10-17/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0898 kcal/mol

Physical Properties
Molecular Weight: 304.143 g/mol	logS: -4.90878	SlogP: 4.1499	Reactive groups: 1

Topological Properties
Globularity: 0.114929	Sterimol/B1: 2.46302	Sterimol/B2: 2.60076	Sterimol/B3: 5.30823
Sterimol/B4: 6.65717	Sterimol/L: 14.5183

Surface and Volume Properties
Accessible surface: 496.004	Positive charged surface: 234.826	Negative charged surface: 257.277	Volume: 249.25
Hydrophobic surface: 369.349	Hydrophilic surface: 126.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.