MMsINC Database Search


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MMsINC code: MMs00631394

Type: Neutral
Formula: C₁₅H₁₅BrN₃+

SMILES:

Brc1ccc(cc1)CNc1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C15H14BrN3/c1-19-14-5-3-2-4-13(14)18-15(19)17-10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.60624 kcal/mol

Physical Properties
Molecular Weight: 317.21 g/mol	logS: -4.93069	SlogP: 3.9926	Reactive groups: 0

Topological Properties
Globularity: 0.0587846	Sterimol/B1: 2.10123	Sterimol/B2: 3.64015	Sterimol/B3: 3.65399
Sterimol/B4: 6.80264	Sterimol/L: 17.2989

Surface and Volume Properties
Accessible surface: 529.579	Positive charged surface: 298.43	Negative charged surface: 231.149	Volume: 277.875
Hydrophobic surface: 455.347	Hydrophilic surface: 74.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00631395
CHEMBRIDGE-ZINC00532233