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IBS-ZINC04279456

 MMsINC code: MMs01882769
Type: Neutral
Formula: C16H12N6O
SMILES:   Oc1cc(ccc1)\C=N\NC1=Nn2c(nnc2)-c2c1cccc2
InChI:   InChI=1/C16H12N6O/c23-12-5-3-4-11(8-12)9-17-19-15-13-6-1-2-7-14(13)16-20-18-10-22(16)21-15/h1-10,23H,(H,19,21)/b17-9+

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Potential Energy
Epot(MMFF94)=89.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.313 g/mol  logS: -4.7099  SlogP: 1.7977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00110315  Sterimol/B1: 2.14642  Sterimol/B2: 2.17943  Sterimol/B3: 2.5572
  Sterimol/B4: 8.22644  Sterimol/L: 16.4531 
 
 Surface and Volume Properties
  Accessible surface: 543.299  Positive charged surface: 314.778  Negative charged surface: 228.521  Volume: 277.875
  Hydrophobic surface: 388.66  Hydrophilic surface: 154.639
 
 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.