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PUBCHEM-ZINC06189297

 MMsINC code: MMs03590014
Type: Neutral
Formula: C14H14N6O2
SMILES:   Oc1cc(O)ccc1\C=N\n1cnnc1-n1nc(cc1C)C
InChI:   InChI=1/C14H14N6O2/c1-9-5-10(2)20(18-9)14-17-15-8-19(14)16-7-11-3-4-12(21)6-13(11)22/h3-8,21-22H,1-2H3/b16-7+

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Potential Energy
Epot(MMFF94)=78.6116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.306 g/mol  logS: -2.54306  SlogP: 1.37404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100201  Sterimol/B1: 2.08864  Sterimol/B2: 2.51471  Sterimol/B3: 2.57599
  Sterimol/B4: 8.8877  Sterimol/L: 15.2295 
 
 Surface and Volume Properties
  Accessible surface: 523.981  Positive charged surface: 337.165  Negative charged surface: 186.817  Volume: 274.625
  Hydrophobic surface: 384.313  Hydrophilic surface: 139.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.