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PUBCHEM-ZINC03870882

 MMsINC code: MMs03079999
Type: Neutral
Formula: C8H8N4O2
SMILES:   O=C1NNC(=O)c2c1c(N)cc(N)c2
InChI:   InChI=1/C8H8N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2,(H,11,13)(H,12,14)

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Potential Energy
Epot(MMFF94)=64.1485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.178 g/mol  logS: -1.37966  SlogP: -0.7608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00116278  Sterimol/B1: 2.10152  Sterimol/B2: 2.1016  Sterimol/B3: 3.34296
  Sterimol/B4: 6.08913  Sterimol/L: 10.5696 
 
 Surface and Volume Properties
  Accessible surface: 344.486  Positive charged surface: 227.591  Negative charged surface: 116.896  Volume: 161.125
  Hydrophobic surface: 87.1383  Hydrophilic surface: 257.3477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.