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KEYORGANICS-ZINC02243963

 MMsINC code: MMs02109979
Type: Neutral
Formula: C7H12N4O2
SMILES:   O=C1NC(=NC(C)=C1CCO)NN
InChI:   InChI=1/C7H12N4O2/c1-4-5(2-3-12)6(13)10-7(9-4)11-8/h12H,2-3,8H2,1H3,(H2,9,10,11,13)

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Potential Energy
Epot(MMFF94)=22.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.199 g/mol  logS: -0.58887  SlogP: -1.4081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745068  Sterimol/B1: 2.17418  Sterimol/B2: 2.51879  Sterimol/B3: 3.15562
  Sterimol/B4: 6.50945  Sterimol/L: 12.4725 
 
 Surface and Volume Properties
  Accessible surface: 376.793  Positive charged surface: 269.949  Negative charged surface: 106.844  Volume: 168.125
  Hydrophobic surface: 143.406  Hydrophilic surface: 233.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.