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PUBCHEM-ZINC05379363

 MMsINC code: MMs03251965
Type: Neutral
Formula: C16H16N6O
SMILES:   Oc1ccc(cc1)\C=N\Nc1ncnc(-n2nc(cc2C)C)c1
InChI:   InChI=1/C16H16N6O/c1-11-7-12(2)22(21-11)16-8-15(17-10-18-16)20-19-9-13-3-5-14(23)6-4-13/h3-10,23H,1-2H3,(H,17,18,20)/b19-9+

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Potential Energy
Epot(MMFF94)=80.1734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.345 g/mol  logS: -2.95103  SlogP: 2.43074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00860934  Sterimol/B1: 2.39882  Sterimol/B2: 2.52021  Sterimol/B3: 3.50715
  Sterimol/B4: 7.092  Sterimol/L: 19.125 
 
 Surface and Volume Properties
  Accessible surface: 591.366  Positive charged surface: 388.078  Negative charged surface: 203.288  Volume: 296.75
  Hydrophobic surface: 414.485  Hydrophilic surface: 176.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.