MMsINC Database Search


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MMsINC code: MMs02411526

Type: Neutral
Formula: C₉H₇BrN₂O

SMILES:

BrCC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C9H7BrN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5H2,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9565 kcal/mol

Physical Properties
Molecular Weight: 239.072 g/mol	logS: -3.28498	SlogP: 1.8549	Reactive groups: 1

Topological Properties
Globularity: 0.0128638	Sterimol/B1: 2.37391	Sterimol/B2: 2.3762	Sterimol/B3: 4.50774
Sterimol/B4: 4.84908	Sterimol/L: 11.0827

Surface and Volume Properties
Accessible surface: 379.685	Positive charged surface: 179.594	Negative charged surface: 200.091	Volume: 180.625
Hydrophobic surface: 209.853	Hydrophilic surface: 169.832

Pharmacophoric Properties
Hydrogen bond donors: 1	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.