MMsINC Database Search


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MMsINC code: MMs02327338

Type: Neutral
Formula: C₁₂H₁₃BrN₂O

SMILES:

BrCCNC(=O)c1[nH]c2c(cccc2)c1C

InChI:

InChI=1/C12H13BrN2O/c1-8-9-4-2-3-5-10(9)15-11(8)12(16)14-7-6-13/h2-5,15H,6-7H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8073 kcal/mol

Physical Properties
Molecular Weight: 281.153 g/mol	logS: -3.22783	SlogP: 2.60102	Reactive groups: 1

Topological Properties
Globularity: 0.0149961	Sterimol/B1: 1.969	Sterimol/B2: 2.38201	Sterimol/B3: 2.51168
Sterimol/B4: 7.18136	Sterimol/L: 15.8072

Surface and Volume Properties
Accessible surface: 471.604	Positive charged surface: 239.557	Negative charged surface: 226.645	Volume: 234.125
Hydrophobic surface: 316.004	Hydrophilic surface: 155.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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.