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CHEMBRIDGE-ZINC04997310

 MMsINC code: MMs00824399
Type: Neutral
Formula: C16H11N7O2
SMILES:   o1nc(-c2ccccc2)c(n1)NN=Nc1nonc1-c1ccccc1
InChI:   InChI=1/C16H11N7O2/c1-3-7-11(8-4-1)13-15(21-24-19-13)17-23-18-16-14(20-25-22-16)12-9-5-2-6-10-12/h1-10H,(H,17,18,21,22)

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Potential Energy
Epot(MMFF94)=79.9708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.311 g/mol  logS: -5.66619  SlogP: 3.8974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261759  Sterimol/B1: 2.55543  Sterimol/B2: 2.74102  Sterimol/B3: 3.10427
  Sterimol/B4: 8.10036  Sterimol/L: 15.5525 
 
 Surface and Volume Properties
  Accessible surface: 583.723  Positive charged surface: 294.567  Negative charged surface: 289.156  Volume: 291.625
  Hydrophobic surface: 379.648  Hydrophilic surface: 204.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.