MMsINC Database Search


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MMsINC code: MMs00608117

Type: Neutral
Formula: C₉H₁₀BrNO₂

SMILES:

Brc1cc(\C=N\O)c(OCC)cc1

InChI:

InChI=1/C9H10BrNO2/c1-2-13-9-4-3-8(10)5-7(9)6-11-12/h3-6,12H,2H2,1H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1434 kcal/mol

Physical Properties
Molecular Weight: 244.088 g/mol	logS: -2.67419	SlogP: 2.6559	Reactive groups: 0

Topological Properties
Globularity: 0.0235605	Sterimol/B1: 2.37677	Sterimol/B2: 2.37873	Sterimol/B3: 3.29939
Sterimol/B4: 6.35834	Sterimol/L: 12.5217

Surface and Volume Properties
Accessible surface: 413.107	Positive charged surface: 222.202	Negative charged surface: 190.905	Volume: 192.375
Hydrophobic surface: 303.057	Hydrophilic surface: 110.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.