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PUBCHEM-ZINC03872202

 MMsINC code: MMs03081062
Type: Neutral
Formula: C6H10N6O
SMILES:   O=C(N)c1[nH]cnc1N=NN(C)C
InChI:   InChI=1/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+

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Potential Energy
Epot(MMFF94)=13.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.187 g/mol  logS: -0.54721  SlogP: 0.0689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150116  Sterimol/B1: 2.37503  Sterimol/B2: 2.51385  Sterimol/B3: 2.52665
  Sterimol/B4: 6.23408  Sterimol/L: 11.9254 
 
 Surface and Volume Properties
  Accessible surface: 388.633  Positive charged surface: 314.05  Negative charged surface: 74.5831  Volume: 168.25
  Hydrophobic surface: 232.334  Hydrophilic surface: 156.299
 
 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.