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PUBCHEM-ZINC04643780

 MMsINC code: MMs03144910
Type: Neutral
Formula: C8H10N6O2
SMILES:   O=C1NC(=NC(NC)=C1N(CC#N)C=O)N
InChI:   InChI=1/C8H10N6O2/c1-11-6-5(14(4-15)3-2-9)7(16)13-8(10)12-6/h4H,3H2,1H3,(H4,10,11,12,13,16)

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Potential Energy
Epot(MMFF94)=10.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.208 g/mol  logS: -1.14129  SlogP: -2.19862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159632  Sterimol/B1: 2.32575  Sterimol/B2: 3.82317  Sterimol/B3: 4.10418
  Sterimol/B4: 7.66988  Sterimol/L: 10.9945 
 
 Surface and Volume Properties
  Accessible surface: 412.012  Positive charged surface: 293.695  Negative charged surface: 118.316  Volume: 195.75
  Hydrophobic surface: 127.498  Hydrophilic surface: 284.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.