MMsINC Database Search


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MMsINC code: MMs02438496

Type: Neutral
Formula: C₁₂H₁₁Br₂N₅

SMILES:

Brc1cc(Br)ccc1N=Nc1c(nc(nc1C)N)C

InChI:

InChI=1/C12H11Br2N5/c1-6-11(7(2)17-12(15)16-6)19-18-10-4-3-8(13)5-9(10)14/h3-5H,1-2H3,(H2,15,16,17)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1029 kcal/mol

Physical Properties
Molecular Weight: 385.063 g/mol	logS: -5.31072	SlogP: 4.61604	Reactive groups: 0

Topological Properties
Globularity: 0.0480631	Sterimol/B1: 2.03387	Sterimol/B2: 3.2883	Sterimol/B3: 3.61152
Sterimol/B4: 7.30799	Sterimol/L: 16.2221

Surface and Volume Properties
Accessible surface: 525.663	Positive charged surface: 239.146	Negative charged surface: 286.518	Volume: 275.875
Hydrophobic surface: 421.36	Hydrophilic surface: 104.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.