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ACROSORGANICS-ZINC00050223

 MMsINC code: MMs00003044
Type: Neutral
Formula: C9H9N3O
SMILES:   O=C1Nc2nc(N)ccc2C(=C1)C
InChI:   InChI=1/C9H9N3O/c1-5-4-8(13)12-9-6(5)2-3-7(10)11-9/h2-4H,1H3,(H3,10,11,12,13)

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Potential Energy
Epot(MMFF94)=10.9557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.191 g/mol  logS: -1.63085  SlogP: 1.0192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124856  Sterimol/B1: 2.13657  Sterimol/B2: 2.37316  Sterimol/B3: 2.37694
  Sterimol/B4: 6.50176  Sterimol/L: 10.7512 
 
 Surface and Volume Properties
  Accessible surface: 349.986  Positive charged surface: 216.205  Negative charged surface: 133.781  Volume: 162.875
  Hydrophobic surface: 174.515  Hydrophilic surface: 175.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.