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SPECS-ZINC04473171

 MMsINC code: MMs03938896
Type: Neutral
Formula: C10H10BrN5
SMILES:   Brc1ccc(N=Nc2c(n[nH]c2N)C)cc1
InChI:   InChI=1/C10H10BrN5/c1-6-9(10(12)16-13-6)15-14-8-4-2-7(11)3-5-8/h2-5H,1H3,(H3,12,13,16)/b15-14+

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Potential Energy
Epot(MMFF94)=62.7511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.129 g/mol  logS: -3.14964  SlogP: 3.47822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00627269  Sterimol/B1: 1.969  Sterimol/B2: 2.16711  Sterimol/B3: 2.51176
  Sterimol/B4: 7.02671  Sterimol/L: 14.3655 
 
 Surface and Volume Properties
  Accessible surface: 451.041  Positive charged surface: 216.3  Negative charged surface: 234.741  Volume: 221.875
  Hydrophobic surface: 347.363  Hydrophilic surface: 103.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.