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NCID-ZINC05120870

 MMsINC code: MMs02443082
Type: Neutral
Formula: C8H12N6O
SMILES:   O=C(N)c1c[nH]nc1N=NN(CC=C)C
InChI:   InChI=1/C8H12N6O/c1-3-4-14(2)13-12-8-6(7(9)15)5-10-11-8/h3,5H,1,4H2,2H3,(H2,9,15)(H,10,11)/b13-12+

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Potential Energy
Epot(MMFF94)=30.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.225 g/mol  logS: -0.72234  SlogP: 0.6251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406626  Sterimol/B1: 2.20198  Sterimol/B2: 2.44154  Sterimol/B3: 3.64855
  Sterimol/B4: 6.2319  Sterimol/L: 13.7459 
 
 Surface and Volume Properties
  Accessible surface: 440.624  Positive charged surface: 290.498  Negative charged surface: 150.126  Volume: 198.75
  Hydrophobic surface: 184.995  Hydrophilic surface: 255.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.