MMsINC Database Search


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MMsINC code: MMs00049844

Type: Neutral
Formula: C₁₀H₈BrNO

SMILES:

BrCC1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C10H8BrNO/c11-6-7-5-10(13)12-9-4-2-1-3-8(7)9/h1-5H,6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7089 kcal/mol

Physical Properties
Molecular Weight: 238.084 g/mol	logS: -3.31831	SlogP: 2.417	Reactive groups: 1

Topological Properties
Globularity: 0.016065	Sterimol/B1: 2.37349	Sterimol/B2: 2.3766	Sterimol/B3: 2.47914
Sterimol/B4: 6.34028	Sterimol/L: 11.6521

Surface and Volume Properties
Accessible surface: 370.636	Positive charged surface: 158.39	Negative charged surface: 212.247	Volume: 184.625
Hydrophobic surface: 209.336	Hydrophilic surface: 161.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.