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NCID-ZINC01634153

 MMsINC code: MMs02278205
Type: Neutral
Formula: C9H12N4O2
SMILES:   O(CCOCC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H12N4O2/c1-2-14-3-4-15-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=40.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -2.30343  SlogP: 0.7682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523856  Sterimol/B1: 2.48068  Sterimol/B2: 3.45236  Sterimol/B3: 4.08817
  Sterimol/B4: 5.77529  Sterimol/L: 13.5448 
 
 Surface and Volume Properties
  Accessible surface: 443.499  Positive charged surface: 369.911  Negative charged surface: 73.588  Volume: 194.625
  Hydrophobic surface: 287.47  Hydrophilic surface: 156.029
 
 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.