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MAYBRIDGE-ZINC00122310

 MMsINC code: MMs02135496
Type: Neutral
Formula: C9H9N3O3
SMILES:   o1nccc1-c1[nH]nc(C)c1C(OC)=O
InChI:   InChI=1/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=48.7058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.189 g/mol  logS: -1.52637  SlogP: 1.15972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623206  Sterimol/B1: 2.67358  Sterimol/B2: 2.94272  Sterimol/B3: 3.1781
  Sterimol/B4: 6.78699  Sterimol/L: 11.3264 
 
 Surface and Volume Properties
  Accessible surface: 406.647  Positive charged surface: 260.532  Negative charged surface: 146.115  Volume: 183.375
  Hydrophobic surface: 290.9  Hydrophilic surface: 115.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.