MMsINC Database Search


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MMsINC code: MMs01284966

Type: Neutral
Formula: C₁₀H₈BrNO₂

SMILES:

BrCCN1c2c(cccc2)C(=O)C1=O

InChI:

InChI=1/C10H8BrNO2/c11-5-6-12-8-4-2-1-3-7(8)9(13)10(12)14/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6888 kcal/mol

Physical Properties
Molecular Weight: 254.083 g/mol	logS: -3.02826	SlogP: 1.6108	Reactive groups: 1

Topological Properties
Globularity: 0.0672302	Sterimol/B1: 2.66215	Sterimol/B2: 2.78824	Sterimol/B3: 3.50587
Sterimol/B4: 5.80713	Sterimol/L: 12.1648

Surface and Volume Properties
Accessible surface: 400.979	Positive charged surface: 168.852	Negative charged surface: 232.127	Volume: 194.125
Hydrophobic surface: 214.802	Hydrophilic surface: 186.177

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.