MMsINC Database Search


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MMsINC code: MMs02857081

Type: Neutral
Formula: C₁₀H₈BrNO

SMILES:

Brc1cnc2c(cccc2)c1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8405 kcal/mol

Physical Properties
Molecular Weight: 238.084 g/mol	logS: -3.11419	SlogP: 3.0059	Reactive groups: 0

Topological Properties
Globularity: 0.0401539	Sterimol/B1: 2.10677	Sterimol/B2: 2.40294	Sterimol/B3: 3.08843
Sterimol/B4: 6.53577	Sterimol/L: 11.1436

Surface and Volume Properties
Accessible surface: 378.111	Positive charged surface: 204.342	Negative charged surface: 168.917	Volume: 187.75
Hydrophobic surface: 348.285	Hydrophilic surface: 29.826

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.