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NCID-ZINC00339477

 MMsINC code: MMs02214281
Type: Neutral
Formula: C7H8N6
SMILES:   n1c(N)c2ncc(nc2nc1N)C
InChI:   InChI=1/C7H8N6/c1-3-2-10-4-5(8)12-7(9)13-6(4)11-3/h2H,1H3,(H4,8,9,11,12,13)

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Potential Energy
Epot(MMFF94)=25.3777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.183 g/mol  logS: -1.49215  SlogP: -0.10738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105941  Sterimol/B1: 2.09863  Sterimol/B2: 2.51213  Sterimol/B3: 3.41182
  Sterimol/B4: 5.27995  Sterimol/L: 11.3552 
 
 Surface and Volume Properties
  Accessible surface: 356.905  Positive charged surface: 265.902  Negative charged surface: 91.003  Volume: 155.75
  Hydrophobic surface: 132.795  Hydrophilic surface: 224.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.