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CHEMBLOCK-ZINC02997100

 MMsINC code: MMs00534829
Type: Neutral
Formula: C17H16N4O2
SMILES:   O(CCOc1ccccc1)c1ccc(cc1)\C=N\n1cnnc1
InChI:   InChI=1/C17H16N4O2/c1-2-4-16(5-3-1)22-10-11-23-17-8-6-15(7-9-17)12-20-21-13-18-19-14-21/h1-9,12-14H,10-11H2/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.77963  SlogP: 2.6181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225908  Sterimol/B1: 2.85129  Sterimol/B2: 3.28843  Sterimol/B3: 3.5057
  Sterimol/B4: 4.18109  Sterimol/L: 20.8706 
 
 Surface and Volume Properties
  Accessible surface: 602.761  Positive charged surface: 376.488  Negative charged surface: 226.272  Volume: 297.375
  Hydrophobic surface: 516.144  Hydrophilic surface: 86.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.