MMsINC Database Search


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MMsINC code: MMs02815841

Type: Neutral
Formula: C₁₂H₁₈BrN₂+

SMILES:

BrCC[N+]1(CCCC1c1cccnc1)C

InChI:

InChI=1/C12H18BrN2/c1-15(9-6-13)8-3-5-12(15)11-4-2-7-14-10-11/h2,4,7,10,12H,3,5-6,8-9H2,1H3/q+1/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6476 kcal/mol

Physical Properties
Molecular Weight: 270.194 g/mol	logS: -1.51372	SlogP: 2.8535	Reactive groups: 1

Topological Properties
Globularity: 0.330178	Sterimol/B1: 2.6258	Sterimol/B2: 4.8398	Sterimol/B3: 5.14233
Sterimol/B4: 5.60358	Sterimol/L: 10.8034

Surface and Volume Properties
Accessible surface: 427.566	Positive charged surface: 283.605	Negative charged surface: 143.961	Volume: 237.125
Hydrophobic surface: 302.173	Hydrophilic surface: 125.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.