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NCID-ZINC01710624

 MMsINC code: MMs02337844
Type: Neutral
Formula: C9H10BrN7
SMILES:   Brc1cc(-c2nc(nc(n2)N)N)c(NN)cc1
InChI:   InChI=1/C9H10BrN7/c10-4-1-2-6(17-13)5(3-4)7-14-8(11)16-9(12)15-7/h1-3,17H,13H2,(H4,11,12,14,15,16)

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Potential Energy
Epot(MMFF94)=-17.9859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.132 g/mol  logS: -4.5723  SlogP: 0.7511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864548  Sterimol/B1: 3.11432  Sterimol/B2: 3.1454  Sterimol/B3: 4.8466
  Sterimol/B4: 5.81266  Sterimol/L: 11.9688 
 
 Surface and Volume Properties
  Accessible surface: 467.577  Positive charged surface: 261.492  Negative charged surface: 201.854  Volume: 224.125
  Hydrophobic surface: 194.826  Hydrophilic surface: 272.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.