MMsINC Database Search


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MMsINC code: MMs02875457

Type: Neutral
Formula: C₁₄H₁₀BrNO₂

SMILES:

Brc1ccccc1-c1ccc(cc1)CON=C=O

InChI:

InChI=1/C14H10BrNO2/c15-14-4-2-1-3-13(14)12-7-5-11(6-8-12)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)=73.8861 kcal/mol

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

Topological Properties
Globularity: 0.0556756	Sterimol/B1: 2.45106	Sterimol/B2: 3.14562	Sterimol/B3: 3.74099
Sterimol/B4: 6.34617	Sterimol/L: 16.1933

Surface and Volume Properties
Accessible surface: 495.011	Positive charged surface: 235.105	Negative charged surface: 256.006	Volume: 249.5
Hydrophobic surface: 370.011	Hydrophilic surface: 125

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.