MMsINC Database Search


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MMsINC code: MMs00449173

Type: Neutral
Formula: C₁₀H₈BrNO

SMILES:

BrC=1C(=O)Nc2c(cccc2)C=1C

InChI:

InChI=1/C10H8BrNO/c1-6-7-4-2-3-5-8(7)12-10(13)9(6)11/h2-5H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1408 kcal/mol

Physical Properties
Molecular Weight: 238.084 g/mol	logS: -3.39122	SlogP: 2.8735	Reactive groups: 0

Topological Properties
Globularity: 0.016151	Sterimol/B1: 2.17839	Sterimol/B2: 2.22395	Sterimol/B3: 2.5121
Sterimol/B4: 6.50719	Sterimol/L: 11.5449

Surface and Volume Properties
Accessible surface: 368.632	Positive charged surface: 166.116	Negative charged surface: 202.515	Volume: 183.375
Hydrophobic surface: 302.718	Hydrophilic surface: 65.914

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.