MMsINC Database Search


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MMsINC code: MMs01294558

Type: Neutral
Formula: C₁₆H₁₅BrN₃+

SMILES:

Brc1ccc([n+](c1)Cc1cc(cc2c1nccc2)C)N

InChI:

InChI=1/C16H14BrN3/c1-11-7-12-3-2-6-19-16(12)13(8-11)9-20-10-14(17)4-5-15(20)18/h2-8,10,18H,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4709 kcal/mol

Physical Properties
Molecular Weight: 329.221 g/mol	logS: -3.94925	SlogP: 3.49012	Reactive groups: 0

Topological Properties
Globularity: 0.134869	Sterimol/B1: 2.16508	Sterimol/B2: 2.93604	Sterimol/B3: 4.19207
Sterimol/B4: 8.65578	Sterimol/L: 11.7924

Surface and Volume Properties
Accessible surface: 504.31	Positive charged surface: 281.204	Negative charged surface: 217.796	Volume: 282.5
Hydrophobic surface: 435.271	Hydrophilic surface: 69.039

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