MMsINC Database Search


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MMsINC code: MMs01239916

Type: Neutral
Formula: C₁₅H₁₃BrN₅+

SMILES:

Brc1ccc(cc1)C1n2c3c([nH+]c2N=C(N1)N)cccc3

InChI:

InChI=1/C15H12BrN5/c16-10-7-5-9(6-8-10)13-19-14(17)20-15-18-11-3-1-2-4-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-58.9108 kcal/mol

Physical Properties
Molecular Weight: 343.208 g/mol	logS: -5.40787	SlogP: 2.4097	Reactive groups: 0

Topological Properties
Globularity: 0.186751	Sterimol/B1: 3.68087	Sterimol/B2: 4.24141	Sterimol/B3: 4.36551
Sterimol/B4: 7.79982	Sterimol/L: 12.7026

Surface and Volume Properties
Accessible surface: 517.227	Positive charged surface: 282.156	Negative charged surface: 235.071	Volume: 280.75
Hydrophobic surface: 362.002	Hydrophilic surface: 155.225

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

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

MMs01239917
ENAMINE-ZINC01408201