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IFLAB-ZINC04106445

 MMsINC code: MMs02016413
Type: Neutral
Formula: C12H10BrN6+
SMILES:   Brc1cc(ccc1)\C=N\Nc1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C12H9BrN6/c13-9-3-1-2-8(4-9)5-18-19-12-10-11(15-6-14-10)16-7-17-12/h1-7H,(H2,14,15,16,17,19)/p+1/b18-5+

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Potential Energy
Epot(MMFF94)=43.3467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.158 g/mol  logS: -4.47123  SlogP: 1.9805  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.05606e-07  Sterimol/B1: 2.16069  Sterimol/B2: 2.17131  Sterimol/B3: 2.95126
  Sterimol/B4: 6.31676  Sterimol/L: 15.673 
 
 Surface and Volume Properties
  Accessible surface: 511.88  Positive charged surface: 312.485  Negative charged surface: 199.394  Volume: 255.375
  Hydrophobic surface: 291.153  Hydrophilic surface: 220.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02016414
IFLAB-ZINC04106445