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PUBCHEM-ZINC04665041

 MMsINC code: MMs03149918
Type: Neutral
Formula: C11H14N6O
SMILES:   O(CC)c1ccc(N=Nc2c(n[nH]c2N)N)cc1
InChI:   InChI=1/C11H14N6O/c1-2-18-8-5-3-7(4-6-8)14-15-9-10(12)16-17-11(9)13/h3-6H,2H2,1H3,(H5,12,13,16,17)/b15-14+

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Potential Energy
Epot(MMFF94)=62.9991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.274 g/mol  logS: -2.15559  SlogP: 2.3882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00608537  Sterimol/B1: 2.37553  Sterimol/B2: 2.37576  Sterimol/B3: 4.0228
  Sterimol/B4: 4.97257  Sterimol/L: 15.8857 
 
 Surface and Volume Properties
  Accessible surface: 486.629  Positive charged surface: 317.999  Negative charged surface: 168.63  Volume: 231.125
  Hydrophobic surface: 274.309  Hydrophilic surface: 212.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.