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CHEMBRIDGE-ZINC03897901

 MMsINC code: MMs00756919
Type: Neutral
Formula: C16H12N6O
SMILES:   Oc1ccccc1\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C16H12N6O/c23-13-8-4-1-5-10(13)9-17-21-16-19-15-14(20-22-16)11-6-2-3-7-12(11)18-15/h1-9,23H,(H2,18,19,21,22)/b17-9+

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Potential Energy
Epot(MMFF94)=99.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.313 g/mol  logS: -5.01226  SlogP: 2.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000870288  Sterimol/B1: 2.12584  Sterimol/B2: 2.17076  Sterimol/B3: 3.78964
  Sterimol/B4: 4.5197  Sterimol/L: 18.784 
 
 Surface and Volume Properties
  Accessible surface: 544.019  Positive charged surface: 319.687  Negative charged surface: 219.319  Volume: 276.125
  Hydrophobic surface: 373.809  Hydrophilic surface: 170.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.