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KEYORGANICS-ZINC03883942

 MMsINC code: MMs02114228
Type: Neutral
Formula: C7H12N4O2
SMILES:   O=C1N(NC(C)=C1CCO)C(N)=N
InChI:   InChI=1/C7H12N4O2/c1-4-5(2-3-12)6(13)11(10-4)7(8)9/h10,12H,2-3H2,1H3,(H3,8,9)

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Potential Energy
Epot(MMFF94)=35.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.199 g/mol  logS: -0.30623  SlogP: -1.11693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635276  Sterimol/B1: 2.17717  Sterimol/B2: 2.83481  Sterimol/B3: 2.91176
  Sterimol/B4: 6.29894  Sterimol/L: 11.9721 
 
 Surface and Volume Properties
  Accessible surface: 378.176  Positive charged surface: 256.154  Negative charged surface: 122.022  Volume: 168.875
  Hydrophobic surface: 151.817  Hydrophilic surface: 226.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.