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AURORAFEINCHEMIE-ZINC03956686

 MMsINC code: MMs00458431
Type: Neutral
Formula: C7H8N6O
SMILES:   O=C(NNc1ncnc2[nH]cnc12)C
InChI:   InChI=1/C7H8N6O/c1-4(14)12-13-7-5-6(9-2-8-5)10-3-11-7/h2-3H,1H3,(H,12,14)(H2,8,9,10,11,13)

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Potential Energy
Epot(MMFF94)=45.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.182 g/mol  logS: -1.68994  SlogP: -0.1841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00753389  Sterimol/B1: 2.37479  Sterimol/B2: 2.37532  Sterimol/B3: 3.90059
  Sterimol/B4: 4.94829  Sterimol/L: 12.8596 
 
 Surface and Volume Properties
  Accessible surface: 378.006  Positive charged surface: 277.626  Negative charged surface: 100.38  Volume: 166.75
  Hydrophobic surface: 183.23  Hydrophilic surface: 194.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.