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CHEMBRIDGE-ZINC04278381

 MMsINC code: MMs00767239
Type: Tautomer
Formula: C16H18N6
SMILES:   n1n(c(\N=C\N2CCN(CC2)C)c(c1)C#N)-c1ccccc1
InChI:   InChI=1/C16H18N6/c1-20-7-9-21(10-8-20)13-18-16-14(11-17)12-19-22(16)15-5-3-2-4-6-15/h2-6,12-13H,7-10H2,1H3/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.362 g/mol  logS: -2.33486  SlogP: 1.65118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10113  Sterimol/B1: 3.34528  Sterimol/B2: 4.09931  Sterimol/B3: 5.27662
  Sterimol/B4: 7.83191  Sterimol/L: 13.7674 
 
 Surface and Volume Properties
  Accessible surface: 541.664  Positive charged surface: 385.721  Negative charged surface: 155.943  Volume: 294
  Hydrophobic surface: 429.353  Hydrophilic surface: 112.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00767238
CHEMBRIDGE-ZINC04278381