MMsINC Database Search


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MMsINC code: MMs02875028

Type: Neutral
Formula: C₁₄H₁₀BrNO₂

SMILES:

Brc1cc(ccc1)-c1ccccc1CON=C=O

InChI:

InChI=1/C14H10BrNO2/c15-13-6-3-5-11(8-13)14-7-2-1-4-12(14)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)=72.3935 kcal/mol

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

Topological Properties
Globularity: 0.0856356	Sterimol/B1: 3.18079	Sterimol/B2: 3.22643	Sterimol/B3: 3.83455
Sterimol/B4: 8.07875	Sterimol/L: 12.8595

Surface and Volume Properties
Accessible surface: 494.223	Positive charged surface: 214.946	Negative charged surface: 275.094	Volume: 247.875
Hydrophobic surface: 375.86	Hydrophilic surface: 118.363

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.