MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03260531

Type: Neutral
Formula: C₉H₈BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)C(N=O)C

InChI:

InChI=1/C9H8BrNO2/c1-6(11-13)9(12)7-2-4-8(10)5-3-7/h2-6H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7758 kcal/mol

Physical Properties
Molecular Weight: 242.072 g/mol	logS: -3.53481	SlogP: 2.7867	Reactive groups: 0

Topological Properties
Globularity: 0.0972106	Sterimol/B1: 2.26656	Sterimol/B2: 3.13029	Sterimol/B3: 4.53975
Sterimol/B4: 4.63568	Sterimol/L: 12.5201

Surface and Volume Properties
Accessible surface: 395.954	Positive charged surface: 134.984	Negative charged surface: 260.97	Volume: 185.75
Hydrophobic surface: 343.34	Hydrophilic surface: 52.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.