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CHEMBRIDGE-ZINC00392099

 MMsINC code: MMs00612010
Type: Neutral
Formula: C9H9N3O3
SMILES:   o1nc(cc1C)C(=O)Nc1noc(c1)C
InChI:   InChI=1/C9H9N3O3/c1-5-3-7(11-14-5)9(13)10-8-4-6(2)15-12-8/h3-4H,1-2H3,(H,10,12,13)

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Potential Energy
Epot(MMFF94)=44.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.189 g/mol  logS: -1.73853  SlogP: 1.53174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00920802  Sterimol/B1: 2.51184  Sterimol/B2: 2.51345  Sterimol/B3: 2.75322
  Sterimol/B4: 4.36751  Sterimol/L: 14.8909 
 
 Surface and Volume Properties
  Accessible surface: 405.862  Positive charged surface: 203.2  Negative charged surface: 202.662  Volume: 182.25
  Hydrophobic surface: 288.305  Hydrophilic surface: 117.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.