MMsINC Database Search


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MMsINC code: MMs02526908

Type: Neutral
Formula: C₁₅H₁₄BrN₅+2

SMILES:

Brc1ccc(cc1)C1[NH+]=C(Nc2[nH+]c3c(n12)cccc3)N

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+2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-104.478 kcal/mol

Physical Properties
Molecular Weight: 344.216 g/mol	logS: -5.38348	SlogP: 0.6811	Reactive groups: 0

Topological Properties
Globularity: 0.19	Sterimol/B1: 3.64514	Sterimol/B2: 3.8866	Sterimol/B3: 4.28425
Sterimol/B4: 8.06341	Sterimol/L: 12.8156

Surface and Volume Properties
Accessible surface: 524.457	Positive charged surface: 299.053	Negative charged surface: 225.404	Volume: 284.25
Hydrophobic surface: 361.26	Hydrophilic surface: 163.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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: no related molecules available.