MMsINC Database Search


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MMsINC code: MMs02875554

Type: Neutral
Formula: C₁₄H₁₀BrNO₂

SMILES:

Brc1ccccc1-c1ccccc1CON=C=O

InChI:

InChI=1/C14H10BrNO2/c15-14-8-4-3-7-13(14)12-6-2-1-5-11(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)=85.2196 kcal/mol

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

Topological Properties
Globularity: 0.124813	Sterimol/B1: 3.19341	Sterimol/B2: 3.45124	Sterimol/B3: 4.54261
Sterimol/B4: 8.11368	Sterimol/L: 12.8447

Surface and Volume Properties
Accessible surface: 481.13	Positive charged surface: 226.736	Negative charged surface: 253.009	Volume: 245.75
Hydrophobic surface: 364.867	Hydrophilic surface: 116.263

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.